Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/81973/Gau-24338.inp" -scrdir="/home/scan-user-1/run/81973/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 24339. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 1-Nov-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5541580.cx1b/rwf --------------------------------------------------- # opt=(calcfc,qst3) freq hf/3-21g geom=connectivity --------------------------------------------------- 1/5=1,10=4,18=20,27=203,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,18=20,27=203/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=203/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.85105 5.63211 -1.54778 C 1.11618 4.60204 -0.74346 C 0.15999 3.48873 -0.41342 C 0.94904 2.2812 -0.97545 C 2.17151 2.98703 -1.49516 C 2.56551 3.0084 -2.76897 H 1.5878 6.40422 -1.75341 H 2.10402 4.53008 -0.28393 H 2.75897 3.52779 -0.75041 H 2.01183 2.48583 -3.54694 H 3.45739 3.54312 -3.08499 H -0.11839 5.74579 -2.0296 H -0.01889 3.38396 0.66657 H -0.82377 3.61348 -0.88477 H 0.40118 1.7389 -1.75729 H 1.17949 1.55002 -0.18703 ----------------- QST2 optimisation ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.56135 6.20615 -0.44863 C 0.42024 5.17612 0.03944 C 0.11301 4.10662 0.77433 C 1.32835 6.84362 2.30609 C 1.16833 6.86087 0.98231 C -0.00201 7.46582 0.25634 H -0.55314 6.32108 -1.54228 H 1.46322 5.34861 -0.23372 H 1.9275 6.39418 0.3514 H -0.72918 7.93671 0.93088 H 0.29635 8.23421 -0.4716 H -1.59751 5.98118 -0.16354 H 0.87002 3.39951 1.10323 H -0.91202 3.89371 1.07239 H 0.59803 7.29443 2.97562 H 2.19535 6.38415 2.77348 ---- qst3 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.07007 1.20659 -0.17812 C -1.39072 0.00002 0.41323 C -1.07044 -1.20657 -0.17827 C 1.07042 -1.20658 -0.17828 C 1.39072 0. 0.41323 C 1.07009 1.20658 -0.17811 H -1.27612 2.12368 0.34112 H -1.56725 -0.00012 1.475 H 1.56725 -0.00015 1.475 H 1.09621 1.28218 -1.24938 H 1.27613 2.12366 0.34114 H -1.09619 1.28218 -1.24939 H -1.27529 -2.12356 0.34177 H -1.09624 -1.28231 -1.24952 H 1.09621 -1.2823 -1.24953 H 1.27527 -2.12358 0.34174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 1.3335 1.5042 calculate D2E/DX2 analyti! ! R2 R(1,6) 2.1402 3.3637 1.5481 calculate D2E/DX2 analyti! ! R3 R(1,7) 1.0738 1.0868 1.0997 calculate D2E/DX2 analyti! ! R4 R(1,12) 1.0743 1.0885 1.098 calculate D2E/DX2 analyti! ! R5 R(2,3) 1.3814 1.5042 1.3335 calculate D2E/DX2 analyti! ! R6 R(2,8) 1.0763 1.0919 1.0919 calculate D2E/DX2 analyti! ! R7 R(3,4) 2.1409 1.5481 3.3637 calculate D2E/DX2 analyti! ! R8 R(3,13) 1.0739 1.0997 1.0868 calculate D2E/DX2 analyti! ! R9 R(3,14) 1.0742 1.098 1.0885 calculate D2E/DX2 analyti! ! R10 R(4,5) 1.3814 1.5042 1.3335 calculate D2E/DX2 analyti! ! R11 R(4,15) 1.0742 1.098 1.0885 calculate D2E/DX2 analyti! ! R12 R(4,16) 1.0739 1.0997 1.0868 calculate D2E/DX2 analyti! ! R13 R(5,6) 1.3814 1.3335 1.5042 calculate D2E/DX2 analyti! ! R14 R(5,9) 1.0763 1.0919 1.0919 calculate D2E/DX2 analyti! ! R15 R(6,10) 1.0742 1.0885 1.098 calculate D2E/DX2 analyti! ! R16 R(6,11) 1.0738 1.0868 1.0997 calculate D2E/DX2 analyti! ! A1 A(2,1,6) 103.4212 60.9958 100.0 calculate D2E/DX2 analyti! ! A2 A(2,1,7) 119.6304 121.8768 112.9159 calculate D2E/DX2 analyti! ! A3 A(2,1,12) 118.862 121.6495 113.0331 calculate D2E/DX2 analyti! ! A4 A(6,1,7) 101.0623 98.0436 111.416 calculate D2E/DX2 analyti! ! A5 A(6,1,12) 91.3932 112.0056 112.9203 calculate D2E/DX2 analyti! ! A6 A(7,1,12) 114.6735 116.4731 106.6598 calculate D2E/DX2 analyti! ! A7 A(1,2,3) 121.7205 125.286 125.286 calculate D2E/DX2 analyti! ! A8 A(1,2,8) 117.417 118.9886 115.7208 calculate D2E/DX2 analyti! ! A9 A(3,2,8) 117.4063 115.7208 118.9886 calculate D2E/DX2 analyti! ! A10 A(2,3,4) 103.4064 100.0 60.9958 calculate D2E/DX2 analyti! ! A11 A(2,3,13) 119.6201 112.9159 121.8768 calculate D2E/DX2 analyti! ! A12 A(2,3,14) 118.882 113.0331 121.6495 calculate D2E/DX2 analyti! ! A13 A(4,3,13) 100.9966 111.416 98.0436 calculate D2E/DX2 analyti! ! A14 A(4,3,14) 91.3759 112.9203 112.0056 calculate D2E/DX2 analyti! ! A15 A(13,3,14) 114.7159 106.6598 116.4731 calculate D2E/DX2 analyti! ! A16 A(3,4,5) 103.4063 100.0 60.9951 calculate D2E/DX2 analyti! ! A17 A(3,4,15) 91.376 112.9202 112.0042 calculate D2E/DX2 analyti! ! A18 A(3,4,16) 100.9965 111.416 98.0515 calculate D2E/DX2 analyti! ! A19 A(5,4,15) 118.8819 113.033 121.6496 calculate D2E/DX2 analyti! ! A20 A(5,4,16) 119.6202 112.9162 121.8764 calculate D2E/DX2 analyti! ! A21 A(15,4,16) 114.7159 106.6597 116.4733 calculate D2E/DX2 analyti! ! A22 A(4,5,6) 121.7205 125.2861 125.2861 calculate D2E/DX2 analyti! ! A23 A(4,5,9) 117.4063 115.7208 118.9887 calculate D2E/DX2 analyti! ! A24 A(6,5,9) 117.417 118.9887 115.7208 calculate D2E/DX2 analyti! ! A25 A(1,6,5) 103.4213 60.9951 100.0 calculate D2E/DX2 analyti! ! A26 A(1,6,10) 91.3931 112.0042 112.9202 calculate D2E/DX2 analyti! ! A27 A(1,6,11) 101.0624 98.0515 111.416 calculate D2E/DX2 analyti! ! A28 A(5,6,10) 118.8621 121.6496 113.033 calculate D2E/DX2 analyti! ! A29 A(5,6,11) 119.6302 121.8764 112.9162 calculate D2E/DX2 analyti! ! A30 A(10,6,11) 114.6736 116.4733 106.6597 calculate D2E/DX2 analyti! ! D1 D(6,1,2,3) -64.6774 -98.5748 118.5801 calculate D2E/DX2 analyti! ! D2 D(6,1,2,8) 93.7933 80.6142 -60.6326 calculate D2E/DX2 analyti! ! D3 D(7,1,2,3) -175.9413 -179.5787 -122.925 calculate D2E/DX2 analyti! ! D4 D(7,1,2,8) -17.4707 -0.3896 57.8624 calculate D2E/DX2 analyti! ! D5 D(12,1,2,3) 34.5331 0.7219 -1.7302 calculate D2E/DX2 analyti! ! D6 D(12,1,2,8) -166.9962 179.9109 179.0572 calculate D2E/DX2 analyti! ! D7 D(2,1,6,5) 0.0007 0.0001 0.0 calculate D2E/DX2 analyti! ! D8 D(2,1,6,10) 120.1468 115.0282 -120.3918 calculate D2E/DX2 analyti! ! D9 D(2,1,6,11) -124.371 -122.1003 119.5956 calculate D2E/DX2 analyti! ! D10 D(7,1,6,5) 124.3725 122.1053 -119.5953 calculate D2E/DX2 analyti! ! D11 D(7,1,6,10) -115.4814 -122.8665 120.0129 calculate D2E/DX2 analyti! ! D12 D(7,1,6,11) 0.0009 0.0049 0.0003 calculate D2E/DX2 analyti! ! D13 D(12,1,6,5) -120.1452 -115.0274 120.392 calculate D2E/DX2 analyti! ! D14 D(12,1,6,10) 0.0008 0.0008 0.0001 calculate D2E/DX2 analyti! ! D15 D(12,1,6,11) 115.4831 122.8722 -120.0124 calculate D2E/DX2 analyti! ! D16 D(1,2,3,4) 64.6692 118.5801 -98.5748 calculate D2E/DX2 analyti! ! D17 D(1,2,3,13) 175.8361 -122.925 -179.5787 calculate D2E/DX2 analyti! ! D18 D(1,2,3,14) -34.5185 -1.7302 0.7219 calculate D2E/DX2 analyti! ! D19 D(8,2,3,4) -93.8036 -60.6326 80.6142 calculate D2E/DX2 analyti! ! D20 D(8,2,3,13) 17.3632 57.8624 -0.3896 calculate D2E/DX2 analyti! ! D21 D(8,2,3,14) 167.0086 179.0572 179.9109 calculate D2E/DX2 analyti! ! D22 D(2,3,4,5) 0.0007 0.0 0.0001 calculate D2E/DX2 analyti! ! D23 D(2,3,4,15) -120.1585 -120.3918 115.0282 calculate D2E/DX2 analyti! ! D24 D(2,3,4,16) 124.3275 119.5956 -122.1003 calculate D2E/DX2 analyti! ! D25 D(13,3,4,5) -124.3261 -119.5953 122.1053 calculate D2E/DX2 analyti! ! D26 D(13,3,4,15) 115.5146 120.0129 -122.8665 calculate D2E/DX2 analyti! ! D27 D(13,3,4,16) 0.0007 0.0003 0.0049 calculate D2E/DX2 analyti! ! D28 D(14,3,4,5) 120.16 120.392 -115.0274 calculate D2E/DX2 analyti! ! D29 D(14,3,4,15) 0.0008 0.0002 0.0008 calculate D2E/DX2 analyti! ! D30 D(14,3,4,16) -115.5132 -120.0124 122.8722 calculate D2E/DX2 analyti! ! D31 D(3,4,5,6) -64.6699 -118.581 98.5753 calculate D2E/DX2 analyti! ! D32 D(3,4,5,9) 93.803 60.6357 -80.618 calculate D2E/DX2 analyti! ! D33 D(15,4,5,6) 34.5179 1.7292 -0.7192 calculate D2E/DX2 analyti! ! D34 D(15,4,5,9) -167.0092 -179.0541 -179.9125 calculate D2E/DX2 analyti! ! D35 D(16,4,5,6) -175.8365 122.924 179.5896 calculate D2E/DX2 analyti! ! D36 D(16,4,5,9) -17.3637 -57.8593 0.3963 calculate D2E/DX2 analyti! ! D37 D(4,5,6,1) 64.6767 98.5753 -118.581 calculate D2E/DX2 analyti! ! D38 D(4,5,6,10) -34.5338 -0.7192 1.7292 calculate D2E/DX2 analyti! ! D39 D(4,5,6,11) 175.9408 179.5896 122.924 calculate D2E/DX2 analyti! ! D40 D(9,5,6,1) -93.7939 -80.618 60.6357 calculate D2E/DX2 analyti! ! D41 D(9,5,6,10) 166.9956 -179.9125 -179.0541 calculate D2E/DX2 analyti! ! D42 D(9,5,6,11) 17.4702 0.3964 -57.8593 calculate D2E/DX2 analyti! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070074 1.206593 -0.178124 2 6 0 -1.390721 0.000022 0.413233 3 6 0 -1.070439 -1.206569 -0.178270 4 6 0 1.070425 -1.206578 -0.178282 5 6 0 1.390721 0.000003 0.413232 6 6 0 1.070088 1.206584 -0.178113 7 1 0 -1.276115 2.123677 0.341117 8 1 0 -1.567246 -0.000119 1.475002 9 1 0 1.567246 -0.000150 1.475001 10 1 0 1.096211 1.282182 -1.249380 11 1 0 1.276134 2.123659 0.341144 12 1 0 -1.096187 1.282176 -1.249394 13 1 0 -1.275289 -2.123562 0.341765 14 1 0 -1.096239 -1.282305 -1.249517 15 1 0 1.096215 -1.282300 -1.249530 16 1 0 1.275270 -2.123580 0.341740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381424 0.000000 3 C 2.413162 1.381419 0.000000 4 C 3.225698 2.804106 2.140864 0.000000 5 C 2.803761 2.781442 2.804104 1.381418 0.000000 6 C 2.140162 2.803759 3.225704 2.413162 1.381424 7 H 1.073828 2.127968 3.376774 4.106900 3.409869 8 H 2.106219 1.076343 2.106098 3.338592 3.142757 9 H 3.338339 3.142757 3.338583 2.106097 1.076343 10 H 2.417870 3.254696 3.469226 2.709583 2.120141 11 H 2.572031 3.409860 4.106898 3.376773 2.127967 12 H 1.074250 2.120141 2.709580 3.469205 3.254690 13 H 3.376734 2.127919 1.073907 2.571708 3.409141 14 H 2.709830 2.120335 1.074231 2.418204 3.254845 15 H 3.469194 3.254840 2.418207 1.074231 2.120333 16 H 4.106209 3.409150 2.571706 1.073907 2.127920 6 7 8 9 10 6 C 0.000000 7 H 2.572028 0.000000 8 H 3.338331 2.425069 0.000000 9 H 2.106219 3.725726 3.134492 0.000000 10 H 1.074249 2.977537 4.020019 3.047704 0.000000 11 H 1.073829 2.552249 3.725705 2.425065 1.808376 12 H 2.417872 1.808376 3.047706 4.020020 2.192398 13 H 4.106207 4.247239 2.424557 3.724662 4.444642 14 H 3.469214 3.763401 3.047762 4.020084 3.373934 15 H 2.709827 4.445086 4.020085 3.047761 2.564482 16 H 3.376735 4.954670 3.724683 2.424559 3.763368 11 12 13 14 15 11 H 0.000000 12 H 2.977551 0.000000 13 H 4.954659 3.763365 0.000000 14 H 4.445104 2.564481 1.808853 0.000000 15 H 3.763399 3.373894 2.977242 2.192454 0.000000 16 H 4.247239 4.444625 2.550559 2.977230 1.808854 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070076 1.206591 0.178124 2 6 0 1.390721 0.000020 -0.413233 3 6 0 1.070437 -1.206571 0.178270 4 6 0 -1.070427 -1.206576 0.178282 5 6 0 -1.390721 0.000005 -0.413232 6 6 0 -1.070086 1.206586 0.178113 7 1 0 1.276118 2.123675 -0.341117 8 1 0 1.567246 -0.000122 -1.475002 9 1 0 -1.567246 -0.000148 -1.475001 10 1 0 -1.096209 1.282184 1.249380 11 1 0 -1.276131 2.123661 -0.341144 12 1 0 1.096189 1.282174 1.249394 13 1 0 1.275286 -2.123564 -0.341765 14 1 0 1.096237 -1.282307 1.249517 15 1 0 -1.096217 -1.282298 1.249530 16 1 0 -1.275273 -2.123578 -0.341740 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5344167 3.7568622 2.3788765 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8064074441 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.51D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724695. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602801154 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700843. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-02 9.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.30D-03 1.52D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-05 1.44D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.51D-07 9.92D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 6.59D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-12 4.62D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-14 2.66D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 297 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16956 -11.16900 -11.16866 -11.16838 -11.15181 Alpha occ. eigenvalues -- -11.15090 -1.09233 -1.03913 -0.94471 -0.87863 Alpha occ. eigenvalues -- -0.77583 -0.72506 -0.66472 -0.62742 -0.61209 Alpha occ. eigenvalues -- -0.56355 -0.54072 -0.52279 -0.50453 -0.48511 Alpha occ. eigenvalues -- -0.47656 -0.31339 -0.29231 Alpha virt. eigenvalues -- 0.14570 0.17051 0.26430 0.28751 0.30568 Alpha virt. eigenvalues -- 0.31832 0.34068 0.35693 0.37648 0.38683 Alpha virt. eigenvalues -- 0.38924 0.42528 0.43044 0.48101 0.53550 Alpha virt. eigenvalues -- 0.59310 0.63312 0.84096 0.87188 0.96795 Alpha virt. eigenvalues -- 0.96900 0.98647 1.00459 1.01018 1.07052 Alpha virt. eigenvalues -- 1.08290 1.09474 1.12985 1.16181 1.18643 Alpha virt. eigenvalues -- 1.25684 1.25778 1.31753 1.32573 1.32654 Alpha virt. eigenvalues -- 1.36849 1.37299 1.37352 1.40824 1.41320 Alpha virt. eigenvalues -- 1.43875 1.46686 1.47394 1.61225 1.78492 Alpha virt. eigenvalues -- 1.84843 1.86619 1.97387 2.10979 2.63452 Alpha virt. eigenvalues -- 2.69459 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.341822 0.439013 -0.105660 -0.020041 -0.032912 0.081636 2 C 0.439013 5.281347 0.439409 -0.032858 -0.085621 -0.032912 3 C -0.105660 0.439409 5.341850 0.081090 -0.032858 -0.020041 4 C -0.020041 -0.032858 0.081090 5.341849 0.439408 -0.105660 5 C -0.032912 -0.085621 -0.032858 0.439408 5.281348 0.439013 6 C 0.081636 -0.032912 -0.020041 -0.105660 0.439013 5.341823 7 H 0.392451 -0.044241 0.003247 0.000121 0.000417 -0.009515 8 H -0.043562 0.407777 -0.043574 0.000476 -0.000291 0.000474 9 H 0.000474 -0.000291 0.000476 -0.043574 0.407777 -0.043562 10 H -0.016276 -0.000074 0.000333 0.000908 -0.054270 0.395116 11 H -0.009515 0.000417 0.000121 0.003247 -0.044241 0.392451 12 H 0.395116 -0.054270 0.000908 0.000333 -0.000074 -0.016276 13 H 0.003247 -0.044277 0.392454 -0.009501 0.000419 0.000121 14 H 0.000913 -0.054238 0.395137 -0.016234 -0.000078 0.000331 15 H 0.000331 -0.000078 -0.016234 0.395137 -0.054238 0.000913 16 H 0.000121 0.000419 -0.009501 0.392454 -0.044277 0.003247 7 8 9 10 11 12 1 C 0.392451 -0.043562 0.000474 -0.016276 -0.009515 0.395116 2 C -0.044241 0.407777 -0.000291 -0.000074 0.000417 -0.054270 3 C 0.003247 -0.043574 0.000476 0.000333 0.000121 0.000908 4 C 0.000121 0.000476 -0.043574 0.000908 0.003247 0.000333 5 C 0.000417 -0.000291 0.407777 -0.054270 -0.044241 -0.000074 6 C -0.009515 0.000474 -0.043562 0.395116 0.392451 -0.016276 7 H 0.468396 -0.002379 -0.000007 0.000227 -0.000077 -0.023504 8 H -0.002379 0.469994 0.000041 -0.000006 -0.000007 0.002379 9 H -0.000007 0.000041 0.469994 0.002379 -0.002379 -0.000006 10 H 0.000227 -0.000006 0.002379 0.477515 -0.023504 -0.001572 11 H -0.000077 -0.000007 -0.002379 -0.023504 0.468397 0.000227 12 H -0.023504 0.002379 -0.000006 -0.001572 0.000227 0.477516 13 H -0.000059 -0.002377 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002377 -0.000006 -0.000069 -0.000004 0.001742 15 H -0.000004 -0.000006 0.002377 0.001742 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002377 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003247 0.000913 0.000331 0.000121 2 C -0.044277 -0.054238 -0.000078 0.000419 3 C 0.392454 0.395137 -0.016234 -0.009501 4 C -0.009501 -0.016234 0.395137 0.392454 5 C 0.000419 -0.000078 -0.054238 -0.044277 6 C 0.000121 0.000331 0.000913 0.003247 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002377 0.002377 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002377 -0.002377 10 H -0.000004 -0.000069 0.001742 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001742 -0.000069 -0.000004 13 H 0.468351 -0.023464 0.000225 -0.000079 14 H -0.023464 0.477345 -0.001570 0.000225 15 H 0.000225 -0.001570 0.477345 -0.023464 16 H -0.000079 0.000225 -0.023464 0.468351 Mulliken charges: 1 1 C -0.427157 2 C -0.219522 3 C -0.427157 4 C -0.427157 5 C -0.219521 6 C -0.427158 7 H 0.214958 8 H 0.208690 9 H 0.208690 10 H 0.217586 11 H 0.214958 12 H 0.217585 13 H 0.214980 14 H 0.217622 15 H 0.217621 16 H 0.214980 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005386 2 C -0.010831 3 C 0.005445 4 C 0.005445 5 C -0.010831 6 C 0.005386 APT charges: 1 1 C -0.986242 2 C -0.349499 3 C -0.985567 4 C -0.985565 5 C -0.349498 6 C -0.986244 7 H 0.528781 8 H 0.442967 9 H 0.442967 10 H 0.410560 11 H 0.528779 12 H 0.410557 13 H 0.528420 14 H 0.410583 15 H 0.410580 16 H 0.528421 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.046904 2 C 0.093468 3 C -0.046564 4 C -0.046563 5 C 0.093469 6 C -0.046905 Electronic spatial extent (au): = 587.9803 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0007 Z= 0.1580 Tot= 0.1580 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8301 YY= -35.7111 ZZ= -36.1440 XY= 0.0000 XZ= 0.0000 YZ= 0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9350 YY= 3.1840 ZZ= 2.7510 XY= 0.0000 XZ= 0.0000 YZ= 0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0023 ZZZ= 1.4156 XYY= 0.0000 XXY= 0.0136 XXZ= -2.2452 XZZ= 0.0000 YZZ= -0.0054 YYZ= -1.4242 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.4723 YYYY= -307.8876 ZZZZ= -89.1027 XXXY= -0.0002 XXXZ= 0.0000 YYYX= 0.0001 YYYZ= 0.0119 ZZZX= 0.0000 ZZZY= -0.0014 XXYY= -116.5596 XXZZ= -76.0378 YYZZ= -68.2128 XXYZ= -0.0005 YYXZ= 0.0000 ZZXY= -0.0001 N-N= 2.288064074441D+02 E-N=-9.959575414230D+02 KE= 2.312134943712D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 59.611 0.000 74.158 0.000 -0.013 47.590 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109993 0.000062448 -0.000205198 2 6 0.000365229 -0.000179659 0.000203289 3 6 -0.000009341 0.000086727 -0.000006278 4 6 0.000009236 0.000086137 -0.000006068 5 6 -0.000365162 -0.000179124 0.000203562 6 6 -0.000109768 0.000062921 -0.000203561 7 1 -0.000030117 0.000068580 0.000041110 8 1 -0.000079004 0.000010720 0.000035546 9 1 0.000079005 0.000010648 0.000035555 10 1 -0.000002439 -0.000015342 -0.000012842 11 1 0.000030032 0.000068087 0.000040555 12 1 0.000002340 -0.000015381 -0.000011646 13 1 -0.000081886 -0.000028482 -0.000058484 14 1 0.000002220 -0.000004983 0.000001632 15 1 -0.000002145 -0.000005157 0.000001436 16 1 0.000081808 -0.000028140 -0.000058607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000365229 RMS 0.000111526 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000215892 RMS 0.000051601 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- -0.01794 -0.00526 0.00293 0.00914 0.01566 Eigenvalues --- 0.01692 0.02194 0.03080 0.03179 0.03993 Eigenvalues --- 0.04918 0.04998 0.05480 0.05669 0.06371 Eigenvalues --- 0.06445 0.06502 0.06623 0.06646 0.07295 Eigenvalues --- 0.08380 0.08523 0.10135 0.13074 0.13195 Eigenvalues --- 0.14238 0.16306 0.22060 0.37652 0.38616 Eigenvalues --- 0.38968 0.39093 0.39278 0.39617 0.39778 Eigenvalues --- 0.39817 0.39892 0.40189 0.40238 0.48027 Eigenvalues --- 0.48526 0.577481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D35 D17 A25 1 0.60761 -0.50674 -0.24269 0.24268 -0.13878 A1 A27 A4 D40 D2 1 -0.13877 0.13237 0.13233 -0.12048 0.12047 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03694 -0.03694 0.00002 -0.01794 2 R2 -0.60761 0.60761 0.00011 -0.00526 3 R3 0.00063 -0.00063 0.00000 0.00293 4 R4 -0.00029 0.00029 0.00000 0.00914 5 R5 -0.04893 0.04893 0.00000 0.01566 6 R6 -0.00248 0.00248 0.00001 0.01692 7 R7 0.50674 -0.50674 -0.00005 0.02194 8 R8 -0.00684 0.00684 0.00000 0.03080 9 R9 -0.00579 0.00579 0.00000 0.03179 10 R10 -0.04892 0.04892 0.00000 0.03993 11 R11 -0.00579 0.00579 0.00000 0.04918 12 R12 -0.00684 0.00684 0.00000 0.04998 13 R13 0.03694 -0.03694 0.00000 0.05480 14 R14 -0.00248 0.00248 -0.00004 0.05669 15 R15 -0.00029 0.00029 0.00006 0.06371 16 R16 0.00063 -0.00063 0.00000 0.06445 17 A1 0.13877 -0.13877 0.00001 0.06502 18 A2 -0.02231 0.02231 0.00000 0.06623 19 A3 0.00912 -0.00912 0.00000 0.06646 20 A4 -0.13233 0.13233 0.00008 0.07295 21 A5 -0.00394 0.00394 0.00008 0.08380 22 A6 0.01009 -0.01009 0.00007 0.08523 23 A7 -0.00614 0.00614 -0.00008 0.10135 24 A8 -0.03930 0.03930 0.00000 0.13074 25 A9 0.00101 -0.00101 0.00000 0.13195 26 A10 -0.07280 0.07280 -0.00002 0.14238 27 A11 0.03617 -0.03617 0.00000 0.16306 28 A12 0.02682 -0.02682 -0.00001 0.22060 29 A13 -0.07207 0.07207 0.00007 0.37652 30 A14 -0.00062 0.00062 0.00000 0.38616 31 A15 0.01224 -0.01224 0.00003 0.38968 32 A16 -0.07280 0.07280 0.00000 0.39093 33 A17 -0.00062 0.00062 0.00000 0.39278 34 A18 -0.07207 0.07207 -0.00002 0.39617 35 A19 0.02682 -0.02682 0.00000 0.39778 36 A20 0.03618 -0.03618 0.00000 0.39817 37 A21 0.01224 -0.01224 0.00003 0.39892 38 A22 -0.00615 0.00615 0.00003 0.40189 39 A23 0.00101 -0.00101 -0.00005 0.40238 40 A24 -0.03930 0.03930 0.00000 0.48027 41 A25 0.13878 -0.13878 0.00000 0.48526 42 A26 -0.00394 0.00394 0.00005 0.57748 43 A27 -0.13237 0.13237 0.000001000.00000 44 A28 0.00911 -0.00911 0.000001000.00000 45 A29 -0.02229 0.02229 0.000001000.00000 46 A30 0.01009 -0.01009 0.000001000.00000 47 D1 0.01246 -0.01246 0.000001000.00000 48 D2 -0.12047 0.12047 0.000001000.00000 49 D3 0.09035 -0.09035 0.000001000.00000 50 D4 -0.04257 0.04257 0.000001000.00000 51 D5 0.09365 -0.09365 0.000001000.00000 52 D6 -0.03927 0.03927 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03149 -0.03149 0.000001000.00000 55 D9 0.02504 -0.02504 0.000001000.00000 56 D10 -0.02504 0.02504 0.000001000.00000 57 D11 0.00644 -0.00644 0.000001000.00000 58 D12 -0.00001 0.00001 0.000001000.00000 59 D13 -0.03149 0.03149 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.00645 0.00645 0.000001000.00000 62 D16 -0.11907 0.11907 0.000001000.00000 63 D17 -0.24268 0.24268 0.000001000.00000 64 D18 -0.08372 0.08372 0.000001000.00000 65 D19 0.02208 -0.02208 0.000001000.00000 66 D20 -0.10152 0.10152 0.000001000.00000 67 D21 0.05744 -0.05744 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01565 0.01565 0.000001000.00000 70 D24 -0.01946 0.01946 0.000001000.00000 71 D25 0.01947 -0.01947 0.000001000.00000 72 D26 0.00382 -0.00382 0.000001000.00000 73 D27 0.00001 -0.00001 0.000001000.00000 74 D28 0.01565 -0.01565 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.00381 0.00381 0.000001000.00000 77 D31 0.11908 -0.11908 0.000001000.00000 78 D32 -0.02210 0.02210 0.000001000.00000 79 D33 0.08373 -0.08373 0.000001000.00000 80 D34 -0.05745 0.05745 0.000001000.00000 81 D35 0.24269 -0.24269 0.000001000.00000 82 D36 0.10151 -0.10151 0.000001000.00000 83 D37 -0.01246 0.01246 0.000001000.00000 84 D38 -0.09366 0.09366 0.000001000.00000 85 D39 -0.09039 0.09039 0.000001000.00000 86 D40 0.12048 -0.12048 0.000001000.00000 87 D41 0.03928 -0.03928 0.000001000.00000 88 D42 0.04256 -0.04256 0.000001000.00000 RFO step: Lambda0=2.862566029D-08 Lambda=-5.26172653D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.654 Iteration 1 RMS(Cart)= 0.04617552 RMS(Int)= 0.00226681 Iteration 2 RMS(Cart)= 0.00201156 RMS(Int)= 0.00109708 Iteration 3 RMS(Cart)= 0.00000318 RMS(Int)= 0.00109708 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00109708 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61051 0.00015 0.00000 0.04361 0.04372 2.65423 R2 4.04432 -0.00022 0.00000 -0.04552 -0.04504 3.99928 R3 2.02924 0.00008 0.00000 0.00061 0.00061 2.02985 R4 2.03004 0.00001 0.00000 0.00187 0.00187 2.03191 R5 2.61050 -0.00005 0.00000 -0.05262 -0.05271 2.55779 R6 2.03399 0.00005 0.00000 -0.00157 -0.00157 2.03242 R7 4.04565 -0.00006 0.00000 0.20016 0.19968 4.24533 R8 2.02939 0.00001 0.00000 -0.00068 -0.00068 2.02871 R9 2.03000 0.00000 0.00000 -0.00239 -0.00239 2.02761 R10 2.61050 -0.00005 0.00000 -0.05262 -0.05271 2.55779 R11 2.03000 0.00000 0.00000 -0.00239 -0.00239 2.02761 R12 2.02939 0.00001 0.00000 -0.00068 -0.00068 2.02871 R13 2.61051 0.00015 0.00000 0.04361 0.04372 2.65423 R14 2.03399 0.00005 0.00000 -0.00157 -0.00157 2.03242 R15 2.03004 0.00001 0.00000 0.00187 0.00187 2.03190 R16 2.02924 0.00008 0.00000 0.00061 0.00061 2.02985 A1 1.80504 -0.00002 0.00000 -0.00383 -0.00358 1.80146 A2 2.08794 0.00000 0.00000 -0.00836 -0.00943 2.07852 A3 2.07453 -0.00001 0.00000 -0.02718 -0.02791 2.04663 A4 1.76387 -0.00001 0.00000 0.05490 0.05450 1.81837 A5 1.59511 0.00003 0.00000 0.03892 0.03926 1.63437 A6 2.00143 0.00000 0.00000 -0.01002 -0.01257 1.98886 A7 2.12442 -0.00005 0.00000 -0.00157 -0.00340 2.12103 A8 2.04931 0.00003 0.00000 0.01188 0.00987 2.05919 A9 2.04913 0.00005 0.00000 0.02565 0.02409 2.07322 A10 1.80478 -0.00003 0.00000 -0.04342 -0.04369 1.76109 A11 2.08777 0.00002 0.00000 0.02598 0.02593 2.11369 A12 2.07488 -0.00001 0.00000 0.00743 0.00336 2.07824 A13 1.76272 0.00004 0.00000 0.05029 0.05109 1.81382 A14 1.59481 0.00003 0.00000 -0.08408 -0.08479 1.51002 A15 2.00217 -0.00002 0.00000 0.00424 0.00494 2.00711 A16 1.80478 -0.00003 0.00000 -0.04342 -0.04369 1.76109 A17 1.59481 0.00003 0.00000 -0.08408 -0.08479 1.51003 A18 1.76272 0.00004 0.00000 0.05029 0.05110 1.81382 A19 2.07488 -0.00001 0.00000 0.00744 0.00337 2.07825 A20 2.08777 0.00002 0.00000 0.02598 0.02592 2.11369 A21 2.00217 -0.00002 0.00000 0.00424 0.00494 2.00712 A22 2.12442 -0.00005 0.00000 -0.00156 -0.00339 2.12103 A23 2.04913 0.00005 0.00000 0.02565 0.02409 2.07322 A24 2.04931 0.00003 0.00000 0.01188 0.00987 2.05918 A25 1.80504 -0.00002 0.00000 -0.00384 -0.00358 1.80146 A26 1.59511 0.00003 0.00000 0.03892 0.03926 1.63437 A27 1.76387 -0.00001 0.00000 0.05492 0.05451 1.81839 A28 2.07453 -0.00001 0.00000 -0.02718 -0.02790 2.04663 A29 2.08794 0.00000 0.00000 -0.00836 -0.00943 2.07851 A30 2.00143 0.00000 0.00000 -0.01002 -0.01257 1.98886 D1 -1.12883 -0.00009 0.00000 -0.06040 -0.06081 -1.18964 D2 1.63700 0.00001 0.00000 0.05277 0.05207 1.68907 D3 -3.07076 -0.00007 0.00000 -0.12210 -0.12172 3.09071 D4 -0.30492 0.00003 0.00000 -0.00893 -0.00883 -0.31375 D5 0.60272 -0.00007 0.00000 -0.02541 -0.02588 0.57684 D6 -2.91463 0.00003 0.00000 0.08775 0.08700 -2.82763 D7 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D8 2.09696 0.00000 0.00000 -0.01766 -0.01813 2.07883 D9 -2.17068 0.00001 0.00000 -0.01246 -0.01206 -2.18275 D10 2.17071 -0.00001 0.00000 0.01246 0.01207 2.18278 D11 -2.01553 -0.00001 0.00000 -0.00519 -0.00606 -2.02159 D12 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D13 -2.09693 0.00000 0.00000 0.01766 0.01813 -2.07880 D14 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D15 2.01556 0.00001 0.00000 0.00520 0.00607 2.02163 D16 1.12869 0.00008 0.00000 0.04045 0.04005 1.16874 D17 3.06892 0.00011 0.00000 0.08493 0.08480 -3.12947 D18 -0.60246 0.00007 0.00000 0.16390 0.16407 -0.43839 D19 -1.63718 -0.00002 0.00000 -0.06989 -0.07074 -1.70793 D20 0.30305 0.00001 0.00000 -0.02540 -0.02600 0.27705 D21 2.91485 -0.00003 0.00000 0.05356 0.05327 2.96812 D22 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D23 -2.09716 0.00001 0.00000 0.02382 0.02106 -2.07610 D24 2.16992 0.00002 0.00000 0.03254 0.03169 2.20161 D25 -2.16990 -0.00002 0.00000 -0.03255 -0.03170 -2.20160 D26 2.01611 -0.00001 0.00000 -0.00873 -0.01063 2.00548 D27 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D28 2.09719 -0.00001 0.00000 -0.02383 -0.02108 2.07611 D29 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D30 -2.01608 0.00001 0.00000 0.00871 0.01061 -2.00547 D31 -1.12870 -0.00008 0.00000 -0.04045 -0.04005 -1.16875 D32 1.63717 0.00002 0.00000 0.06990 0.07076 1.70793 D33 0.60245 -0.00007 0.00000 -0.16389 -0.16407 0.43839 D34 -2.91486 0.00003 0.00000 -0.05354 -0.05326 -2.96812 D35 -3.06893 -0.00011 0.00000 -0.08493 -0.08480 3.12946 D36 -0.30305 -0.00001 0.00000 0.02542 0.02601 -0.27704 D37 1.12882 0.00009 0.00000 0.06040 0.06081 1.18963 D38 -0.60273 0.00007 0.00000 0.02542 0.02588 -0.57684 D39 3.07075 0.00007 0.00000 0.12211 0.12173 -3.09071 D40 -1.63701 -0.00001 0.00000 -0.05278 -0.05209 -1.68910 D41 2.91462 -0.00003 0.00000 -0.08776 -0.08701 2.82761 D42 0.30491 -0.00003 0.00000 0.00893 0.00883 0.31375 Item Value Threshold Converged? Maximum Force 0.000216 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.200913 0.001800 NO RMS Displacement 0.046454 0.001200 NO Predicted change in Energy=-7.633941D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.058159 1.206876 -0.179346 2 6 0 -1.379284 -0.013727 0.436923 3 6 0 -1.123273 -1.199047 -0.164333 4 6 0 1.123257 -1.199057 -0.164343 5 6 0 1.379278 -0.013745 0.436920 6 6 0 1.058170 1.206870 -0.179336 7 1 0 -1.321381 2.125112 0.311933 8 1 0 -1.603769 -0.004323 1.488704 9 1 0 1.603773 -0.004352 1.488699 10 1 0 1.126484 1.250294 -1.251522 11 1 0 1.321410 2.125091 0.311962 12 1 0 -1.126466 1.250283 -1.251535 13 1 0 -1.381607 -2.127802 0.308090 14 1 0 -1.058109 -1.237461 -1.234629 15 1 0 1.058088 -1.237464 -1.234638 16 1 0 1.381588 -2.127816 0.308074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404557 0.000000 3 C 2.406851 1.353526 0.000000 4 C 3.247663 2.833591 2.246530 0.000000 5 C 2.794781 2.758562 2.833586 1.353525 0.000000 6 C 2.116329 2.794783 3.247669 2.406854 1.404557 7 H 1.074150 2.143271 3.363943 4.153697 3.447302 8 H 2.132389 1.075512 2.095417 3.405382 3.163053 9 H 3.366798 3.163060 3.405377 2.095416 1.075512 10 H 2.433950 3.275281 3.498951 2.679793 2.124273 11 H 2.597471 3.447305 4.153701 3.363941 2.143265 12 H 1.075239 2.124271 2.679783 3.498929 3.275271 13 H 3.385600 2.117997 1.073548 2.712952 3.479701 14 H 2.662405 2.096368 1.072965 2.430091 3.198814 15 H 3.401021 3.198817 2.430095 1.072965 2.096368 16 H 4.160543 3.479711 2.712952 1.073549 2.117995 6 7 8 9 10 6 C 0.000000 7 H 2.597456 0.000000 8 H 3.366788 2.449291 0.000000 9 H 2.132389 3.804723 3.207542 0.000000 10 H 1.075237 3.033437 4.066593 3.051353 0.000000 11 H 1.074151 2.642792 3.804708 2.449279 1.802151 12 H 2.433953 1.802151 3.051354 4.066595 2.252950 13 H 4.160544 4.253342 2.439747 3.849074 4.487142 14 H 3.401034 3.710534 3.038900 4.002835 3.310839 15 H 2.662411 4.400077 4.002838 3.038899 2.488756 16 H 3.385602 5.039192 3.849086 2.439742 3.729484 11 12 13 14 15 11 H 0.000000 12 H 3.033465 0.000000 13 H 5.039188 3.729475 0.000000 14 H 4.400092 2.488740 1.810342 0.000000 15 H 3.710538 3.310807 3.020733 2.116197 0.000000 16 H 4.253335 4.487123 2.763196 3.020727 1.810343 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.058157 1.209692 0.177154 2 6 0 1.379283 -0.016020 -0.428889 3 6 0 1.123272 -1.196273 0.182254 4 6 0 -1.123257 -1.196285 0.182264 5 6 0 -1.379279 -0.016040 -0.428887 6 6 0 -1.058172 1.209684 0.177144 7 1 0 1.321379 2.123789 -0.321784 8 1 0 1.603768 -0.015408 -1.480713 9 1 0 -1.603774 -0.015439 -1.480708 10 1 0 -1.126486 1.262070 1.248929 11 1 0 -1.321413 2.123766 -0.321813 12 1 0 1.126464 1.262060 1.248943 13 1 0 1.381608 -2.128944 -0.282390 14 1 0 1.058109 -1.225738 1.252833 15 1 0 -1.058089 -1.225743 1.252842 16 1 0 -1.381588 -2.128960 -0.282374 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5532732 3.6826711 2.3602896 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.2598815827 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003411 0.000000 -0.000001 Ang= 0.39 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603524310 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.023866306 0.000954821 0.000062358 2 6 -0.009895344 0.000670375 -0.001223213 3 6 -0.018243199 -0.001252402 -0.002484506 4 6 0.018242758 -0.001253205 -0.002484295 5 6 0.009896889 0.000670713 -0.001223395 6 6 -0.023865614 0.000954458 0.000063361 7 1 0.001645802 0.000113151 0.000983517 8 1 0.001492806 0.000030085 0.000400524 9 1 -0.001493279 0.000030097 0.000400679 10 1 0.000880372 0.000503736 0.000087216 11 1 -0.001646997 0.000113295 0.000982904 12 1 -0.000880248 0.000503990 0.000088042 13 1 0.004771518 -0.000176164 0.002038737 14 1 0.000200613 -0.000843464 0.000134870 15 1 -0.000200729 -0.000843435 0.000134725 16 1 -0.004771656 -0.000176051 0.002038477 ------------------------------------------------------------------- Cartesian Forces: Max 0.023866306 RMS 0.006601037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017057749 RMS 0.002853378 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 ITU= 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.02249 -0.00038 0.00293 0.00914 0.01565 Eigenvalues --- 0.01707 0.02201 0.03075 0.03177 0.03990 Eigenvalues --- 0.04910 0.04992 0.05470 0.05681 0.06377 Eigenvalues --- 0.06439 0.06495 0.06614 0.06638 0.07299 Eigenvalues --- 0.08361 0.08522 0.10127 0.13055 0.13134 Eigenvalues --- 0.14144 0.16224 0.22018 0.37684 0.38615 Eigenvalues --- 0.38967 0.39093 0.39278 0.39617 0.39778 Eigenvalues --- 0.39817 0.39891 0.40190 0.40239 0.48000 Eigenvalues --- 0.48521 0.578301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D35 D17 A25 1 0.60990 -0.52316 -0.23569 0.23568 -0.13877 A1 A27 A4 D40 D2 1 -0.13876 0.12728 0.12724 -0.11930 0.11929 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04066 -0.04066 -0.02594 -0.02249 2 R2 -0.60990 0.60990 0.00075 -0.00038 3 R3 0.00071 -0.00071 0.00000 0.00293 4 R4 -0.00010 0.00010 0.00000 0.00914 5 R5 -0.05440 0.05440 0.00000 0.01565 6 R6 -0.00259 0.00259 -0.00034 0.01707 7 R7 0.52316 -0.52316 -0.00025 0.02201 8 R8 -0.00685 0.00685 0.00000 0.03075 9 R9 -0.00594 0.00594 -0.00011 0.03177 10 R10 -0.05439 0.05439 0.00000 0.03990 11 R11 -0.00594 0.00594 0.00000 0.04910 12 R12 -0.00685 0.00685 0.00000 0.04992 13 R13 0.04066 -0.04066 0.00000 0.05470 14 R14 -0.00259 0.00259 -0.00043 0.05681 15 R15 -0.00010 0.00010 0.00020 0.06377 16 R16 0.00071 -0.00071 0.00000 0.06439 17 A1 0.13876 -0.13876 0.00007 0.06495 18 A2 -0.02767 0.02767 0.00000 0.06614 19 A3 0.00399 -0.00399 0.00000 0.06638 20 A4 -0.12724 0.12724 0.00058 0.07299 21 A5 0.00410 -0.00410 -0.00038 0.08361 22 A6 0.01361 -0.01361 -0.00028 0.08522 23 A7 -0.00692 0.00692 -0.00028 0.10127 24 A8 -0.02923 0.02923 0.00000 0.13055 25 A9 0.00707 -0.00707 0.00000 0.13134 26 A10 -0.07501 0.07501 0.00016 0.14144 27 A11 0.03785 -0.03785 0.00000 0.16224 28 A12 0.01899 -0.01899 0.00045 0.22018 29 A13 -0.06496 0.06496 -0.00117 0.37684 30 A14 -0.00784 0.00784 0.00000 0.38615 31 A15 0.00840 -0.00840 -0.00002 0.38967 32 A16 -0.07501 0.07501 0.00000 0.39093 33 A17 -0.00784 0.00784 0.00000 0.39278 34 A18 -0.06497 0.06497 -0.00012 0.39617 35 A19 0.01898 -0.01898 0.00000 0.39778 36 A20 0.03786 -0.03786 0.00000 0.39817 37 A21 0.00840 -0.00840 0.00006 0.39891 38 A22 -0.00693 0.00693 -0.00003 0.40190 39 A23 0.00707 -0.00707 -0.00026 0.40239 40 A24 -0.02923 0.02923 0.00000 0.48000 41 A25 0.13877 -0.13877 0.00000 0.48521 42 A26 0.00410 -0.00410 0.00275 0.57830 43 A27 -0.12728 0.12728 0.000001000.00000 44 A28 0.00398 -0.00398 0.000001000.00000 45 A29 -0.02766 0.02766 0.000001000.00000 46 A30 0.01361 -0.01361 0.000001000.00000 47 D1 0.00568 -0.00568 0.000001000.00000 48 D2 -0.11929 0.11929 0.000001000.00000 49 D3 0.07959 -0.07959 0.000001000.00000 50 D4 -0.04539 0.04539 0.000001000.00000 51 D5 0.09122 -0.09122 0.000001000.00000 52 D6 -0.03376 0.03376 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03367 -0.03367 0.000001000.00000 55 D9 0.02465 -0.02465 0.000001000.00000 56 D10 -0.02466 0.02466 0.000001000.00000 57 D11 0.00901 -0.00901 0.000001000.00000 58 D12 -0.00001 0.00001 0.000001000.00000 59 D13 -0.03367 0.03367 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.00902 0.00902 0.000001000.00000 62 D16 -0.11597 0.11597 0.000001000.00000 63 D17 -0.23568 0.23568 0.000001000.00000 64 D18 -0.06863 0.06863 0.000001000.00000 65 D19 0.01529 -0.01529 0.000001000.00000 66 D20 -0.10442 0.10442 0.000001000.00000 67 D21 0.06263 -0.06263 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01511 0.01511 0.000001000.00000 70 D24 -0.01873 0.01873 0.000001000.00000 71 D25 0.01873 -0.01873 0.000001000.00000 72 D26 0.00362 -0.00362 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01511 -0.01511 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.00362 0.00362 0.000001000.00000 77 D31 0.11598 -0.11598 0.000001000.00000 78 D32 -0.01530 0.01530 0.000001000.00000 79 D33 0.06864 -0.06864 0.000001000.00000 80 D34 -0.06264 0.06264 0.000001000.00000 81 D35 0.23569 -0.23569 0.000001000.00000 82 D36 0.10441 -0.10441 0.000001000.00000 83 D37 -0.00569 0.00569 0.000001000.00000 84 D38 -0.09123 0.09123 0.000001000.00000 85 D39 -0.07962 0.07962 0.000001000.00000 86 D40 0.11930 -0.11930 0.000001000.00000 87 D41 0.03376 -0.03376 0.000001000.00000 88 D42 0.04537 -0.04537 0.000001000.00000 RFO step: Lambda0=1.703016779D-02 Lambda=-9.80343064D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.563 Iteration 1 RMS(Cart)= 0.06577512 RMS(Int)= 0.00297130 Iteration 2 RMS(Cart)= 0.00311815 RMS(Int)= 0.00120341 Iteration 3 RMS(Cart)= 0.00000253 RMS(Int)= 0.00120341 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00120341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65423 0.00260 0.00000 0.02115 0.02114 2.67536 R2 3.99928 -0.01706 0.00000 0.18313 0.18306 4.18234 R3 2.02985 0.00014 0.00000 0.00036 0.00036 2.03021 R4 2.03191 -0.00001 0.00000 0.00133 0.00133 2.03324 R5 2.55779 0.00228 0.00000 -0.01363 -0.01362 2.54418 R6 2.03242 0.00008 0.00000 -0.00023 -0.00023 2.03220 R7 4.24533 0.01410 0.00000 -0.03328 -0.03320 4.21213 R8 2.02871 -0.00010 0.00000 0.00257 0.00257 2.03128 R9 2.02761 -0.00009 0.00000 0.00024 0.00024 2.02785 R10 2.55779 0.00229 0.00000 -0.01363 -0.01362 2.54417 R11 2.02761 -0.00009 0.00000 0.00024 0.00024 2.02785 R12 2.02871 -0.00010 0.00000 0.00257 0.00257 2.03128 R13 2.65423 0.00260 0.00000 0.02115 0.02113 2.67536 R14 2.03242 0.00008 0.00000 -0.00023 -0.00023 2.03220 R15 2.03190 -0.00001 0.00000 0.00133 0.00133 2.03324 R16 2.02985 0.00014 0.00000 0.00036 0.00036 2.03021 A1 1.80146 0.00355 0.00000 -0.05301 -0.05255 1.74891 A2 2.07852 -0.00069 0.00000 0.00141 0.00187 2.08039 A3 2.04663 -0.00005 0.00000 -0.02693 -0.02704 2.01958 A4 1.81837 -0.00310 0.00000 0.09652 0.09621 1.91458 A5 1.63437 0.00015 0.00000 0.02700 0.02554 1.65991 A6 1.98886 0.00036 0.00000 -0.01674 -0.01954 1.96932 A7 2.12103 0.00083 0.00000 0.00214 -0.00126 2.11977 A8 2.05919 -0.00120 0.00000 0.01876 0.01526 2.07444 A9 2.07322 -0.00023 0.00000 0.01433 0.01077 2.08399 A10 1.76109 -0.00249 0.00000 -0.00851 -0.00884 1.75225 A11 2.11369 0.00071 0.00000 0.00089 -0.00021 2.11349 A12 2.07824 0.00088 0.00000 -0.00405 -0.00513 2.07312 A13 1.81382 -0.00077 0.00000 0.08177 0.08135 1.89516 A14 1.51002 -0.00032 0.00000 -0.06852 -0.06833 1.44169 A15 2.00711 0.00001 0.00000 -0.00137 0.00051 2.00763 A16 1.76109 -0.00249 0.00000 -0.00851 -0.00885 1.75224 A17 1.51003 -0.00032 0.00000 -0.06852 -0.06833 1.44170 A18 1.81382 -0.00077 0.00000 0.08178 0.08135 1.89517 A19 2.07825 0.00088 0.00000 -0.00404 -0.00512 2.07312 A20 2.11369 0.00071 0.00000 0.00089 -0.00021 2.11348 A21 2.00712 0.00001 0.00000 -0.00137 0.00051 2.00763 A22 2.12103 0.00083 0.00000 0.00215 -0.00126 2.11978 A23 2.07322 -0.00023 0.00000 0.01432 0.01077 2.08399 A24 2.05918 -0.00120 0.00000 0.01875 0.01526 2.07444 A25 1.80146 0.00355 0.00000 -0.05302 -0.05255 1.74891 A26 1.63437 0.00015 0.00000 0.02700 0.02554 1.65990 A27 1.81839 -0.00310 0.00000 0.09654 0.09624 1.91462 A28 2.04663 -0.00005 0.00000 -0.02692 -0.02704 2.01959 A29 2.07851 -0.00069 0.00000 0.00139 0.00186 2.08037 A30 1.98886 0.00036 0.00000 -0.01674 -0.01954 1.96932 D1 -1.18964 -0.00008 0.00000 -0.04981 -0.05008 -1.23973 D2 1.68907 -0.00270 0.00000 0.10494 0.10500 1.79407 D3 3.09071 0.00162 0.00000 -0.13343 -0.13350 2.95722 D4 -0.31375 -0.00101 0.00000 0.02131 0.02159 -0.29217 D5 0.57684 0.00212 0.00000 -0.05758 -0.05761 0.51923 D6 -2.82763 -0.00051 0.00000 0.09717 0.09748 -2.73015 D7 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D8 2.07883 0.00072 0.00000 -0.03077 -0.03149 2.04733 D9 -2.18275 0.00054 0.00000 -0.02129 -0.02022 -2.20297 D10 2.18278 -0.00054 0.00000 0.02130 0.02023 2.20301 D11 -2.02159 0.00017 0.00000 -0.00948 -0.01126 -2.03286 D12 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D13 -2.07880 -0.00072 0.00000 0.03078 0.03150 -2.04730 D14 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D15 2.02163 -0.00017 0.00000 0.00949 0.01127 2.03290 D16 1.16874 -0.00301 0.00000 0.07237 0.07274 1.24149 D17 -3.12947 -0.00550 0.00000 0.16959 0.16956 -2.95991 D18 -0.43839 -0.00142 0.00000 0.15777 0.15766 -0.28073 D19 -1.70793 -0.00023 0.00000 -0.08421 -0.08381 -1.79174 D20 0.27705 -0.00271 0.00000 0.01301 0.01301 0.29005 D21 2.96812 0.00136 0.00000 0.00119 0.00111 2.96923 D22 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.07610 -0.00075 0.00000 0.01721 0.01625 -2.05985 D24 2.20161 -0.00064 0.00000 0.03148 0.03237 2.23399 D25 -2.20160 0.00064 0.00000 -0.03150 -0.03239 -2.23399 D26 2.00548 -0.00010 0.00000 -0.01429 -0.01614 1.98934 D27 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D28 2.07611 0.00075 0.00000 -0.01722 -0.01626 2.05985 D29 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D30 -2.00547 0.00010 0.00000 0.01427 0.01612 -1.98935 D31 -1.16875 0.00301 0.00000 -0.07237 -0.07275 -1.24150 D32 1.70793 0.00023 0.00000 0.08423 0.08383 1.79176 D33 0.43839 0.00142 0.00000 -0.15778 -0.15767 0.28072 D34 -2.96812 -0.00136 0.00000 -0.00118 -0.00109 -2.96921 D35 3.12946 0.00550 0.00000 -0.16959 -0.16957 2.95990 D36 -0.27704 0.00271 0.00000 -0.01299 -0.01299 -0.29003 D37 1.18963 0.00008 0.00000 0.04981 0.05009 1.23972 D38 -0.57684 -0.00212 0.00000 0.05759 0.05761 -0.51923 D39 -3.09071 -0.00162 0.00000 0.13346 0.13352 -2.95719 D40 -1.68910 0.00270 0.00000 -0.10495 -0.10501 -1.79411 D41 2.82761 0.00051 0.00000 -0.09718 -0.09749 2.73012 D42 0.31375 0.00101 0.00000 -0.02131 -0.02158 0.29216 Item Value Threshold Converged? Maximum Force 0.017058 0.000450 NO RMS Force 0.002853 0.000300 NO Maximum Displacement 0.278436 0.001800 NO RMS Displacement 0.065632 0.001200 NO Predicted change in Energy= 1.508376D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.106596 1.216318 -0.176050 2 6 0 -1.357438 -0.020792 0.465013 3 6 0 -1.114489 -1.193119 -0.150785 4 6 0 1.114471 -1.193128 -0.150792 5 6 0 1.357423 -0.020807 0.465009 6 6 0 1.106602 1.216314 -0.176040 7 1 0 -1.468708 2.122427 0.273441 8 1 0 -1.654653 -0.018924 1.498516 9 1 0 1.654658 -0.018949 1.498506 10 1 0 1.202354 1.214642 -1.247712 11 1 0 1.468752 2.122399 0.273473 12 1 0 -1.202342 1.214625 -1.247723 13 1 0 -1.457075 -2.121779 0.268321 14 1 0 -0.976333 -1.198849 -1.214932 15 1 0 0.976315 -1.198860 -1.214939 16 1 0 1.457059 -2.121786 0.268318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415742 0.000000 3 C 2.409582 1.346321 0.000000 4 C 3.277073 2.804269 2.228961 0.000000 5 C 2.830692 2.714860 2.804259 1.346319 0.000000 6 C 2.213198 2.830702 3.277080 2.409588 1.415741 7 H 1.074338 2.154640 3.361292 4.224417 3.552065 8 H 2.151827 1.075392 2.095400 3.430309 3.184453 9 H 3.457534 3.184467 3.430307 2.095396 1.075392 10 H 2.545527 3.318472 3.516863 2.647322 2.117497 11 H 2.766852 3.552085 4.224428 3.361285 2.154625 12 H 1.075943 2.117493 2.647305 3.516840 3.318454 13 H 3.385733 2.112524 1.074906 2.766026 3.517693 14 H 2.632351 2.086929 1.073094 2.346038 3.107475 15 H 3.354235 3.107489 2.346044 1.073094 2.086931 16 H 4.232343 3.517706 2.766032 1.074907 2.112518 6 7 8 9 10 6 C 0.000000 7 H 2.766820 0.000000 8 H 3.457526 2.474019 0.000000 9 H 2.151824 3.980162 3.309311 0.000000 10 H 1.075942 3.205082 4.150415 3.044345 0.000000 11 H 1.074339 2.937460 3.980158 2.473992 1.791367 12 H 2.545531 1.791367 3.044349 4.150413 2.404696 13 H 4.232347 4.244225 2.444261 3.951978 4.527982 14 H 3.354240 3.672678 3.035645 3.959422 3.251567 15 H 2.632366 4.384560 3.959429 3.035642 2.424285 16 H 3.385733 5.154948 3.951983 2.444245 3.673550 11 12 13 14 15 11 H 0.000000 12 H 3.205126 0.000000 13 H 5.154952 3.673537 0.000000 14 H 4.384573 2.424255 1.811892 0.000000 15 H 3.672687 3.251543 2.995535 1.952648 0.000000 16 H 4.244204 4.527962 2.914134 2.995537 1.811894 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.106587 1.218618 0.175190 2 6 0 1.357435 -0.028112 -0.446954 3 6 0 1.114492 -1.190924 0.186630 4 6 0 -1.114469 -1.190943 0.186637 5 6 0 -1.357425 -0.028139 -0.446950 6 6 0 -1.106610 1.218605 0.175181 7 1 0 1.468695 2.117778 -0.288052 8 1 0 1.654650 -0.041986 -1.480366 9 1 0 -1.654660 -0.042026 -1.480355 10 1 0 -1.202362 1.233256 1.246754 11 1 0 -1.468765 2.117735 -0.288083 12 1 0 1.202334 1.233251 1.246765 13 1 0 1.457082 -2.125858 -0.218282 14 1 0 0.976336 -1.180443 1.250741 15 1 0 -0.976312 -1.180463 1.250749 16 1 0 -1.457052 -2.125879 -0.218277 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5510120 3.6169708 2.3383160 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4425658178 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.46D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002972 0.000000 -0.000002 Ang= 0.34 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724667. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.588536746 A.U. after 12 cycles NFock= 12 Conv=0.75D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019615147 -0.012590664 0.004444788 2 6 -0.026258171 0.019062868 -0.007349690 3 6 -0.016605107 -0.007205395 -0.006616642 4 6 0.016604172 -0.007207142 -0.006616534 5 6 0.026262154 0.019063304 -0.007349746 6 6 -0.019614349 -0.012592157 0.004445355 7 1 0.007524137 0.000941384 0.004195476 8 1 0.004594118 0.000673459 0.000986600 9 1 -0.004595149 0.000673594 0.000987140 10 1 -0.004834580 0.001074674 -0.000164404 11 1 -0.007526397 0.000942773 0.004194729 12 1 0.004834731 0.001075169 -0.000163807 13 1 0.009348986 -0.000659419 0.003520735 14 1 -0.006158212 -0.001296478 0.000982947 15 1 0.006157810 -0.001296323 0.000982891 16 1 -0.009349291 -0.000659648 0.003520163 ------------------------------------------------------------------- Cartesian Forces: Max 0.026262154 RMS 0.009799008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022008445 RMS 0.005215703 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.01912 -0.00205 0.00293 0.00914 0.01395 Eigenvalues --- 0.01560 0.03060 0.03086 0.03332 0.03981 Eigenvalues --- 0.04891 0.04982 0.05173 0.05447 0.06191 Eigenvalues --- 0.06427 0.06486 0.06589 0.06626 0.07255 Eigenvalues --- 0.08369 0.08418 0.10142 0.12854 0.12996 Eigenvalues --- 0.13552 0.15930 0.21926 0.37285 0.38613 Eigenvalues --- 0.38964 0.39093 0.39276 0.39616 0.39778 Eigenvalues --- 0.39817 0.39889 0.40188 0.40225 0.47928 Eigenvalues --- 0.48506 0.578381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D20 D36 D35 1 0.60059 -0.56544 0.17681 -0.17680 -0.16306 D17 D19 D32 A25 A1 1 0.16304 0.14989 -0.14988 -0.14629 -0.14628 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02813 -0.02813 -0.03330 -0.01912 2 R2 -0.60059 0.60059 -0.00167 -0.00205 3 R3 0.00202 -0.00202 0.00000 0.00293 4 R4 0.00123 -0.00123 0.00000 0.00914 5 R5 -0.03348 0.03348 -0.00518 0.01395 6 R6 -0.00123 0.00123 0.00000 0.01560 7 R7 0.56544 -0.56544 0.00001 0.03060 8 R8 -0.00481 0.00481 0.00663 0.03086 9 R9 -0.00403 0.00403 -0.00947 0.03332 10 R10 -0.03347 0.03347 0.00000 0.03981 11 R11 -0.00403 0.00403 0.00000 0.04891 12 R12 -0.00481 0.00481 0.00000 0.04982 13 R13 0.02813 -0.02813 -0.00326 0.05173 14 R14 -0.00123 0.00123 0.00000 0.05447 15 R15 0.00123 -0.00123 -0.00066 0.06191 16 R16 0.00202 -0.00202 0.00000 0.06427 17 A1 0.14628 -0.14628 -0.00293 0.06486 18 A2 -0.03607 0.03607 0.00000 0.06589 19 A3 0.00040 -0.00040 0.00000 0.06626 20 A4 -0.08996 0.08996 0.00137 0.07255 21 A5 -0.04937 0.04937 0.00173 0.08369 22 A6 0.02924 -0.02924 -0.00152 0.08418 23 A7 0.01923 -0.01923 0.00372 0.10142 24 A8 0.00056 -0.00056 0.00000 0.12854 25 A9 -0.01852 0.01852 0.00000 0.12996 26 A10 -0.07466 0.07466 0.00062 0.13552 27 A11 0.03382 -0.03382 0.00000 0.15930 28 A12 0.01075 -0.01075 -0.00063 0.21926 29 A13 0.01072 -0.01072 -0.01064 0.37285 30 A14 -0.07041 0.07041 0.00000 0.38613 31 A15 0.01395 -0.01395 -0.00002 0.38964 32 A16 -0.07466 0.07466 0.00000 0.39093 33 A17 -0.07041 0.07041 0.00000 0.39276 34 A18 0.01072 -0.01072 0.00013 0.39616 35 A19 0.01075 -0.01075 0.00000 0.39778 36 A20 0.03382 -0.03382 0.00000 0.39817 37 A21 0.01395 -0.01395 0.00042 0.39889 38 A22 0.01923 -0.01923 -0.00098 0.40188 39 A23 -0.01851 0.01851 -0.00144 0.40225 40 A24 0.00055 -0.00055 0.00000 0.47928 41 A25 0.14629 -0.14629 0.00000 0.48506 42 A26 -0.04937 0.04937 0.00011 0.57838 43 A27 -0.08998 0.08998 0.000001000.00000 44 A28 0.00040 -0.00040 0.000001000.00000 45 A29 -0.03606 0.03606 0.000001000.00000 46 A30 0.02924 -0.02924 0.000001000.00000 47 D1 0.01888 -0.01888 0.000001000.00000 48 D2 0.03141 -0.03141 0.000001000.00000 49 D3 0.04220 -0.04220 0.000001000.00000 50 D4 0.05472 -0.05472 0.000001000.00000 51 D5 0.03926 -0.03926 0.000001000.00000 52 D6 0.05178 -0.05178 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.01644 -0.01644 0.000001000.00000 55 D9 0.00157 -0.00157 0.000001000.00000 56 D10 -0.00158 0.00158 0.000001000.00000 57 D11 0.01486 -0.01486 0.000001000.00000 58 D12 -0.00001 0.00001 0.000001000.00000 59 D13 -0.01644 0.01644 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.01487 0.01487 0.000001000.00000 62 D16 -0.13613 0.13613 0.000001000.00000 63 D17 -0.16304 0.16304 0.000001000.00000 64 D18 -0.01634 0.01634 0.000001000.00000 65 D19 -0.14989 0.14989 0.000001000.00000 66 D20 -0.17681 0.17681 0.000001000.00000 67 D21 -0.03010 0.03010 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00487 0.00487 0.000001000.00000 70 D24 0.00218 -0.00218 0.000001000.00000 71 D25 -0.00217 0.00217 0.000001000.00000 72 D26 -0.00704 0.00704 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00487 -0.00487 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00705 -0.00705 0.000001000.00000 77 D31 0.13613 -0.13613 0.000001000.00000 78 D32 0.14988 -0.14988 0.000001000.00000 79 D33 0.01634 -0.01634 0.000001000.00000 80 D34 0.03009 -0.03009 0.000001000.00000 81 D35 0.16306 -0.16306 0.000001000.00000 82 D36 0.17680 -0.17680 0.000001000.00000 83 D37 -0.01889 0.01889 0.000001000.00000 84 D38 -0.03927 0.03927 0.000001000.00000 85 D39 -0.04222 0.04222 0.000001000.00000 86 D40 -0.03140 0.03140 0.000001000.00000 87 D41 -0.05178 0.05178 0.000001000.00000 88 D42 -0.05473 0.05473 0.000001000.00000 RFO step: Lambda0=2.508769221D-02 Lambda=-6.26773256D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.309 Iteration 1 RMS(Cart)= 0.03196555 RMS(Int)= 0.00104347 Iteration 2 RMS(Cart)= 0.00101362 RMS(Int)= 0.00048296 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00048295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67536 -0.01076 0.00000 -0.03628 -0.03627 2.63910 R2 4.18234 -0.01890 0.00000 0.16520 0.16526 4.34760 R3 2.03021 0.00001 0.00000 -0.00099 -0.00099 2.02921 R4 2.03324 -0.00027 0.00000 -0.00214 -0.00214 2.03109 R5 2.54418 0.01049 0.00000 0.03515 0.03514 2.57931 R6 2.03220 -0.00032 0.00000 0.00025 0.00025 2.03244 R7 4.21213 0.02201 0.00000 -0.20468 -0.20475 4.00738 R8 2.03128 -0.00104 0.00000 0.00088 0.00088 2.03216 R9 2.02785 -0.00176 0.00000 0.00162 0.00162 2.02947 R10 2.54417 0.01050 0.00000 0.03515 0.03514 2.57931 R11 2.02785 -0.00176 0.00000 0.00162 0.00162 2.02947 R12 2.03128 -0.00104 0.00000 0.00088 0.00088 2.03216 R13 2.67536 -0.01076 0.00000 -0.03628 -0.03627 2.63910 R14 2.03220 -0.00032 0.00000 0.00025 0.00025 2.03244 R15 2.03324 -0.00027 0.00000 -0.00214 -0.00214 2.03109 R16 2.03021 0.00001 0.00000 -0.00099 -0.00099 2.02921 A1 1.74891 0.00654 0.00000 -0.02741 -0.02733 1.72159 A2 2.08039 -0.00090 0.00000 0.01677 0.01603 2.09643 A3 2.01958 0.00199 0.00000 0.01920 0.01819 2.03778 A4 1.91458 -0.00816 0.00000 -0.01289 -0.01273 1.90185 A5 1.65991 -0.00358 0.00000 -0.02905 -0.02873 1.63117 A6 1.96932 0.00242 0.00000 0.01058 0.00969 1.97902 A7 2.11977 0.00095 0.00000 -0.00070 -0.00078 2.11898 A8 2.07444 -0.00194 0.00000 0.00226 0.00224 2.07669 A9 2.08399 0.00031 0.00000 -0.00287 -0.00286 2.08113 A10 1.75225 -0.00281 0.00000 0.03996 0.04001 1.79226 A11 2.11349 0.00189 0.00000 -0.01787 -0.01802 2.09546 A12 2.07312 0.00017 0.00000 -0.00361 -0.00570 2.06742 A13 1.89516 -0.00272 0.00000 -0.02569 -0.02536 1.86980 A14 1.44169 0.00252 0.00000 0.05021 0.05011 1.49179 A15 2.00763 -0.00063 0.00000 -0.00561 -0.00562 2.00201 A16 1.75224 -0.00281 0.00000 0.03996 0.04001 1.79225 A17 1.44170 0.00252 0.00000 0.05020 0.05010 1.49180 A18 1.89517 -0.00272 0.00000 -0.02569 -0.02536 1.86981 A19 2.07312 0.00017 0.00000 -0.00361 -0.00570 2.06743 A20 2.11348 0.00189 0.00000 -0.01787 -0.01802 2.09545 A21 2.00763 -0.00063 0.00000 -0.00561 -0.00562 2.00201 A22 2.11978 0.00095 0.00000 -0.00071 -0.00079 2.11899 A23 2.08399 0.00031 0.00000 -0.00287 -0.00286 2.08112 A24 2.07444 -0.00194 0.00000 0.00226 0.00225 2.07668 A25 1.74891 0.00654 0.00000 -0.02741 -0.02733 1.72158 A26 1.65990 -0.00358 0.00000 -0.02905 -0.02873 1.63117 A27 1.91462 -0.00816 0.00000 -0.01290 -0.01273 1.90189 A28 2.01959 0.00199 0.00000 0.01920 0.01819 2.03778 A29 2.08037 -0.00089 0.00000 0.01677 0.01604 2.09640 A30 1.96932 0.00242 0.00000 0.01058 0.00969 1.97902 D1 -1.23973 0.00154 0.00000 0.02979 0.02981 -1.20992 D2 1.79407 -0.00576 0.00000 0.01546 0.01543 1.80950 D3 2.95722 0.00741 0.00000 0.05766 0.05798 3.01519 D4 -0.29217 0.00011 0.00000 0.04332 0.04360 -0.24857 D5 0.51923 0.00143 0.00000 -0.01252 -0.01289 0.50635 D6 -2.73015 -0.00587 0.00000 -0.02686 -0.02727 -2.75742 D7 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D8 2.04733 0.00244 0.00000 0.00733 0.00754 2.05487 D9 -2.20297 0.00124 0.00000 0.00246 0.00252 -2.20045 D10 2.20301 -0.00124 0.00000 -0.00246 -0.00253 2.20048 D11 -2.03286 0.00120 0.00000 0.00488 0.00501 -2.02784 D12 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 D13 -2.04730 -0.00244 0.00000 -0.00734 -0.00754 -2.05484 D14 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D15 2.03290 -0.00120 0.00000 -0.00488 -0.00502 2.02788 D16 1.24149 -0.00650 0.00000 0.00593 0.00580 1.24728 D17 -2.95991 -0.01121 0.00000 -0.00528 -0.00547 -2.96538 D18 -0.28073 -0.00791 0.00000 -0.07294 -0.07280 -0.35353 D19 -1.79174 0.00097 0.00000 0.02003 0.01990 -1.77184 D20 0.29005 -0.00374 0.00000 0.00882 0.00863 0.29869 D21 2.96923 -0.00044 0.00000 -0.05884 -0.05869 2.91054 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.05985 -0.00066 0.00000 -0.00132 -0.00261 -2.06246 D24 2.23399 -0.00075 0.00000 -0.01078 -0.01128 2.22270 D25 -2.23399 0.00075 0.00000 0.01079 0.01128 -2.22270 D26 1.98934 0.00009 0.00000 0.00947 0.00867 1.99802 D27 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.05985 0.00066 0.00000 0.00132 0.00261 2.06246 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -1.98935 -0.00009 0.00000 -0.00947 -0.00867 -1.99802 D31 -1.24150 0.00650 0.00000 -0.00593 -0.00579 -1.24729 D32 1.79176 -0.00097 0.00000 -0.02003 -0.01991 1.77185 D33 0.28072 0.00791 0.00000 0.07295 0.07280 0.35352 D34 -2.96921 0.00044 0.00000 0.05884 0.05869 -2.91052 D35 2.95990 0.01121 0.00000 0.00528 0.00547 2.96537 D36 -0.29003 0.00374 0.00000 -0.00883 -0.00864 -0.29867 D37 1.23972 -0.00154 0.00000 -0.02979 -0.02981 1.20992 D38 -0.51923 -0.00143 0.00000 0.01252 0.01289 -0.50634 D39 -2.95719 -0.00741 0.00000 -0.05766 -0.05798 -3.01517 D40 -1.79411 0.00576 0.00000 -0.01545 -0.01542 -1.80953 D41 2.73012 0.00587 0.00000 0.02686 0.02727 2.75739 D42 0.29216 -0.00011 0.00000 -0.04332 -0.04360 0.24857 Item Value Threshold Converged? Maximum Force 0.022008 0.000450 NO RMS Force 0.005216 0.000300 NO Maximum Displacement 0.151145 0.001800 NO RMS Displacement 0.032330 0.001200 NO Predicted change in Energy=-2.087708D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.150322 1.213242 -0.174204 2 6 0 -1.360118 -0.012602 0.461129 3 6 0 -1.060315 -1.193336 -0.154481 4 6 0 1.060297 -1.193344 -0.154487 5 6 0 1.360105 -0.012615 0.461126 6 6 0 1.150330 1.213238 -0.174194 7 1 0 -1.499359 2.121850 0.279313 8 1 0 -1.658339 -0.019773 1.494454 9 1 0 1.658342 -0.019798 1.494446 10 1 0 1.215185 1.219577 -1.247024 11 1 0 1.499402 2.121823 0.279342 12 1 0 -1.215172 1.219564 -1.247035 13 1 0 -1.377093 -2.123863 0.281641 14 1 0 -0.975563 -1.205176 -1.225017 15 1 0 0.975543 -1.205184 -1.225023 16 1 0 1.377076 -2.123870 0.281637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396551 0.000000 3 C 2.408342 1.364914 0.000000 4 C 3.267856 2.762525 2.120612 0.000000 5 C 2.865067 2.720223 2.762518 1.364912 0.000000 6 C 2.300652 2.865077 3.267864 2.408346 1.396550 7 H 1.073813 2.146702 3.372151 4.210764 3.572888 8 H 2.136077 1.075523 2.110420 3.389286 3.190427 9 H 3.491901 3.190439 3.389285 2.110415 1.075523 10 H 2.597423 3.326896 3.491948 2.653265 2.111178 11 H 2.837651 3.572908 4.210777 3.372144 2.146689 12 H 1.074808 2.111176 2.653251 3.491926 3.326879 13 H 3.375721 2.118945 1.075375 2.645174 3.461479 14 H 2.642630 2.100763 1.073951 2.300196 3.117791 15 H 3.387080 3.117800 2.300200 1.073951 2.100763 16 H 4.210920 3.461489 2.645179 1.075375 2.118939 6 7 8 9 10 6 C 0.000000 7 H 2.837621 0.000000 8 H 3.491894 2.467467 0.000000 9 H 2.136074 4.004283 3.316681 0.000000 10 H 1.074807 3.242306 4.160388 3.041068 0.000000 11 H 1.073813 2.998761 4.004280 2.467444 1.795723 12 H 2.597427 1.795723 3.041071 4.160387 2.430357 13 H 4.210925 4.247474 2.444834 3.887397 4.498368 14 H 3.387089 3.688696 3.044157 3.967122 3.267918 15 H 2.642642 4.411046 3.967127 3.044154 2.436674 16 H 3.375720 5.128355 3.887402 2.444818 3.679898 11 12 13 14 15 11 H 0.000000 12 H 3.242347 0.000000 13 H 5.128361 3.679888 0.000000 14 H 4.411063 2.436649 1.809761 0.000000 15 H 3.688702 3.267892 2.940902 1.951106 0.000000 16 H 4.247456 4.498348 2.754169 2.940904 1.809762 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.150311 1.213946 0.175572 2 6 0 1.360116 -0.019694 -0.444483 3 6 0 1.060321 -1.192692 0.185748 4 6 0 -1.060291 -1.192715 0.185755 5 6 0 -1.360107 -0.019727 -0.444478 6 6 0 -1.150341 1.213925 0.175564 7 1 0 1.499341 2.116853 -0.289197 8 1 0 1.658336 -0.039699 -1.477639 9 1 0 -1.658345 -0.039748 -1.477630 10 1 0 -1.215196 1.233591 1.248232 11 1 0 -1.499420 2.116804 -0.289224 12 1 0 1.215161 1.233595 1.248242 13 1 0 1.377106 -2.128563 -0.238781 14 1 0 0.975569 -1.191233 1.256349 15 1 0 -0.975536 -1.191255 1.256356 16 1 0 -1.377064 -2.128590 -0.238776 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5563637 3.6297223 2.3446825 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6546242038 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.55D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001237 0.000000 -0.000001 Ang= -0.14 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724622. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.589122596 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006120722 -0.021620329 0.008459142 2 6 -0.026084288 0.033719896 -0.009929261 3 6 0.006678937 -0.014243525 -0.006241371 4 6 -0.006679816 -0.014245029 -0.006241367 5 6 0.026087940 0.033719877 -0.009928831 6 6 0.006121237 -0.021621073 0.008459722 7 1 0.008012882 0.000993432 0.004418226 8 1 0.006050557 0.000464850 0.001275976 9 1 -0.006051353 0.000465160 0.001276453 10 1 -0.008507437 0.001265896 -0.000693078 11 1 -0.008014609 0.000994689 0.004417486 12 1 0.008507401 0.001266134 -0.000692593 13 1 0.006327814 -0.000110567 0.001764817 14 1 -0.009569357 -0.000469344 0.000945196 15 1 0.009569038 -0.000469245 0.000945142 16 1 -0.006328223 -0.000110823 0.001764340 ------------------------------------------------------------------- Cartesian Forces: Max 0.033719896 RMS 0.011388133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021354746 RMS 0.005466080 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.03059 -0.00297 0.00293 0.00914 0.01466 Eigenvalues --- 0.01560 0.03019 0.03065 0.03445 0.03986 Eigenvalues --- 0.04902 0.04988 0.05220 0.05458 0.06146 Eigenvalues --- 0.06431 0.06488 0.06605 0.06635 0.07303 Eigenvalues --- 0.08344 0.08392 0.10037 0.12910 0.13016 Eigenvalues --- 0.13611 0.16001 0.21915 0.37390 0.38614 Eigenvalues --- 0.38964 0.39093 0.39277 0.39616 0.39778 Eigenvalues --- 0.39817 0.39889 0.40188 0.40227 0.47968 Eigenvalues --- 0.48509 0.576381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D20 D36 D35 1 0.59966 -0.53684 0.18175 -0.18175 -0.17480 D17 D19 D32 D31 D16 1 0.17479 0.15918 -0.15917 -0.15222 0.15221 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03036 -0.03036 -0.01024 -0.03059 2 R2 -0.59966 0.59966 -0.00725 -0.00297 3 R3 0.00099 -0.00099 0.00000 0.00293 4 R4 0.00020 -0.00020 0.00000 0.00914 5 R5 -0.03408 0.03408 -0.00482 0.01466 6 R6 -0.00209 0.00209 0.00000 0.01560 7 R7 0.53684 -0.53684 -0.00715 0.03019 8 R8 -0.00578 0.00578 0.00000 0.03065 9 R9 -0.00503 0.00503 -0.01000 0.03445 10 R10 -0.03408 0.03408 0.00000 0.03986 11 R11 -0.00503 0.00503 0.00000 0.04902 12 R12 -0.00578 0.00578 0.00000 0.04988 13 R13 0.03037 -0.03037 -0.00698 0.05220 14 R14 -0.00209 0.00209 0.00000 0.05458 15 R15 0.00020 -0.00020 -0.00153 0.06146 16 R16 0.00099 -0.00099 0.00000 0.06431 17 A1 0.14918 -0.14918 -0.00285 0.06488 18 A2 -0.03567 0.03567 0.00000 0.06605 19 A3 0.00200 -0.00200 0.00000 0.06635 20 A4 -0.07683 0.07683 -0.00272 0.07303 21 A5 -0.05685 0.05685 -0.00383 0.08344 22 A6 0.02178 -0.02178 -0.00053 0.08392 23 A7 0.02969 -0.02969 0.00378 0.10037 24 A8 -0.00472 0.00472 0.00000 0.12910 25 A9 -0.02419 0.02419 0.00000 0.13016 26 A10 -0.06635 0.06635 0.00239 0.13611 27 A11 0.03542 -0.03542 0.00000 0.16001 28 A12 0.01659 -0.01659 -0.00036 0.21915 29 A13 0.00702 -0.00702 -0.01714 0.37390 30 A14 -0.07800 0.07800 0.00000 0.38614 31 A15 0.01622 -0.01622 0.00023 0.38964 32 A16 -0.06635 0.06635 0.00000 0.39093 33 A17 -0.07800 0.07800 0.00000 0.39277 34 A18 0.00701 -0.00701 0.00024 0.39616 35 A19 0.01659 -0.01659 0.00000 0.39778 36 A20 0.03543 -0.03543 0.00000 0.39817 37 A21 0.01622 -0.01622 0.00039 0.39889 38 A22 0.02968 -0.02968 -0.00060 0.40188 39 A23 -0.02419 0.02419 -0.00231 0.40227 40 A24 -0.00473 0.00473 0.00000 0.47968 41 A25 0.14919 -0.14919 0.00000 0.48509 42 A26 -0.05685 0.05685 -0.00163 0.57638 43 A27 -0.07686 0.07686 0.000001000.00000 44 A28 0.00200 -0.00200 0.000001000.00000 45 A29 -0.03566 0.03566 0.000001000.00000 46 A30 0.02178 -0.02178 0.000001000.00000 47 D1 0.03558 -0.03558 0.000001000.00000 48 D2 0.04119 -0.04119 0.000001000.00000 49 D3 0.03889 -0.03889 0.000001000.00000 50 D4 0.04449 -0.04449 0.000001000.00000 51 D5 0.05041 -0.05041 0.000001000.00000 52 D6 0.05602 -0.05602 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.01259 -0.01259 0.000001000.00000 55 D9 -0.00545 0.00545 0.000001000.00000 56 D10 0.00544 -0.00544 0.000001000.00000 57 D11 0.01803 -0.01803 0.000001000.00000 58 D12 -0.00001 0.00001 0.000001000.00000 59 D13 -0.01259 0.01259 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.01804 0.01804 0.000001000.00000 62 D16 -0.15221 0.15221 0.000001000.00000 63 D17 -0.17479 0.17479 0.000001000.00000 64 D18 -0.02910 0.02910 0.000001000.00000 65 D19 -0.15918 0.15918 0.000001000.00000 66 D20 -0.18175 0.18175 0.000001000.00000 67 D21 -0.03606 0.03606 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00165 -0.00165 0.000001000.00000 70 D24 0.00788 -0.00788 0.000001000.00000 71 D25 -0.00788 0.00788 0.000001000.00000 72 D26 -0.00623 0.00623 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00165 0.00165 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00624 -0.00624 0.000001000.00000 77 D31 0.15222 -0.15222 0.000001000.00000 78 D32 0.15917 -0.15917 0.000001000.00000 79 D33 0.02911 -0.02911 0.000001000.00000 80 D34 0.03605 -0.03605 0.000001000.00000 81 D35 0.17480 -0.17480 0.000001000.00000 82 D36 0.18175 -0.18175 0.000001000.00000 83 D37 -0.03559 0.03559 0.000001000.00000 84 D38 -0.05042 0.05042 0.000001000.00000 85 D39 -0.03892 0.03892 0.000001000.00000 86 D40 -0.04118 0.04118 0.000001000.00000 87 D41 -0.05601 0.05601 0.000001000.00000 88 D42 -0.04451 0.04451 0.000001000.00000 RFO step: Lambda0=3.109837627D-03 Lambda=-1.20802664D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.391 Iteration 1 RMS(Cart)= 0.03830106 RMS(Int)= 0.00146674 Iteration 2 RMS(Cart)= 0.00134335 RMS(Int)= 0.00074655 Iteration 3 RMS(Cart)= 0.00000138 RMS(Int)= 0.00074654 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63910 -0.02135 0.00000 -0.05863 -0.05861 2.58049 R2 4.34760 -0.00253 0.00000 0.15285 0.15303 4.50063 R3 2.02921 0.00010 0.00000 -0.00067 -0.00067 2.02854 R4 2.03109 0.00019 0.00000 -0.00250 -0.00250 2.02859 R5 2.57931 0.01709 0.00000 0.04859 0.04854 2.62785 R6 2.03244 -0.00045 0.00000 0.00026 0.00026 2.03270 R7 4.00738 0.00872 0.00000 -0.16618 -0.16636 3.84102 R8 2.03216 -0.00105 0.00000 -0.00038 -0.00038 2.03178 R9 2.02947 -0.00169 0.00000 0.00165 0.00165 2.03113 R10 2.57931 0.01709 0.00000 0.04859 0.04854 2.62785 R11 2.02947 -0.00169 0.00000 0.00165 0.00165 2.03113 R12 2.03216 -0.00105 0.00000 -0.00038 -0.00038 2.03179 R13 2.63910 -0.02135 0.00000 -0.05863 -0.05861 2.58049 R14 2.03244 -0.00045 0.00000 0.00026 0.00026 2.03270 R15 2.03109 0.00019 0.00000 -0.00250 -0.00250 2.02859 R16 2.02921 0.00010 0.00000 -0.00067 -0.00067 2.02854 A1 1.72159 0.00394 0.00000 -0.01201 -0.01191 1.70968 A2 2.09643 -0.00043 0.00000 0.01416 0.01303 2.10946 A3 2.03778 0.00311 0.00000 0.02933 0.02767 2.06545 A4 1.90185 -0.00703 0.00000 -0.02680 -0.02666 1.87519 A5 1.63117 -0.00533 0.00000 -0.06102 -0.06051 1.57067 A6 1.97902 0.00244 0.00000 0.01635 0.01383 1.99285 A7 2.11898 0.00084 0.00000 0.00556 0.00535 2.12434 A8 2.07669 -0.00146 0.00000 0.00627 0.00634 2.08303 A9 2.08113 -0.00011 0.00000 -0.01137 -0.01125 2.06988 A10 1.79226 -0.00091 0.00000 0.04319 0.04306 1.83531 A11 2.09546 0.00161 0.00000 -0.01380 -0.01376 2.08170 A12 2.06742 -0.00153 0.00000 -0.01504 -0.01746 2.04997 A13 1.86980 -0.00279 0.00000 -0.03927 -0.03864 1.83117 A14 1.49179 0.00506 0.00000 0.05722 0.05734 1.54913 A15 2.00201 -0.00074 0.00000 -0.00097 -0.00069 2.00132 A16 1.79225 -0.00091 0.00000 0.04320 0.04306 1.83531 A17 1.49180 0.00506 0.00000 0.05722 0.05733 1.54913 A18 1.86981 -0.00279 0.00000 -0.03928 -0.03864 1.83117 A19 2.06743 -0.00153 0.00000 -0.01504 -0.01746 2.04997 A20 2.09545 0.00161 0.00000 -0.01380 -0.01376 2.08169 A21 2.00201 -0.00074 0.00000 -0.00097 -0.00069 2.00132 A22 2.11899 0.00084 0.00000 0.00556 0.00535 2.12434 A23 2.08112 -0.00011 0.00000 -0.01136 -0.01124 2.06988 A24 2.07668 -0.00146 0.00000 0.00627 0.00634 2.08302 A25 1.72158 0.00394 0.00000 -0.01201 -0.01191 1.70967 A26 1.63117 -0.00533 0.00000 -0.06102 -0.06051 1.57066 A27 1.90189 -0.00703 0.00000 -0.02681 -0.02667 1.87522 A28 2.03778 0.00311 0.00000 0.02933 0.02767 2.06545 A29 2.09640 -0.00043 0.00000 0.01416 0.01304 2.10944 A30 1.97902 0.00244 0.00000 0.01635 0.01384 1.99285 D1 -1.20992 0.00200 0.00000 0.04704 0.04705 -1.16287 D2 1.80950 -0.00496 0.00000 0.05064 0.05060 1.86010 D3 3.01519 0.00810 0.00000 0.08264 0.08308 3.09827 D4 -0.24857 0.00114 0.00000 0.08624 0.08662 -0.16195 D5 0.50635 -0.00129 0.00000 -0.02241 -0.02310 0.48325 D6 -2.75742 -0.00824 0.00000 -0.01881 -0.01955 -2.77697 D7 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D8 2.05487 0.00268 0.00000 0.01579 0.01582 2.07069 D9 -2.20045 0.00146 0.00000 0.00197 0.00251 -2.19794 D10 2.20048 -0.00146 0.00000 -0.00198 -0.00252 2.19797 D11 -2.02784 0.00122 0.00000 0.01381 0.01331 -2.01454 D12 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D13 -2.05484 -0.00268 0.00000 -0.01579 -0.01582 -2.07067 D14 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D15 2.02788 -0.00122 0.00000 -0.01382 -0.01331 2.01457 D16 1.24728 -0.00465 0.00000 -0.01850 -0.01915 1.22813 D17 -2.96538 -0.00804 0.00000 -0.04324 -0.04359 -3.00897 D18 -0.35353 -0.00966 0.00000 -0.10511 -0.10483 -0.45836 D19 -1.77184 0.00242 0.00000 -0.02332 -0.02386 -1.79570 D20 0.29869 -0.00097 0.00000 -0.04806 -0.04830 0.25039 D21 2.91054 -0.00259 0.00000 -0.10993 -0.10954 2.80100 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.06246 0.00052 0.00000 0.00191 0.00022 -2.06224 D24 2.22270 -0.00008 0.00000 -0.01230 -0.01288 2.20983 D25 -2.22270 0.00008 0.00000 0.01230 0.01288 -2.20982 D26 1.99802 0.00060 0.00000 0.01421 0.01310 2.01112 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.06246 -0.00052 0.00000 -0.00191 -0.00022 2.06224 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -1.99802 -0.00060 0.00000 -0.01421 -0.01310 -2.01112 D31 -1.24729 0.00465 0.00000 0.01850 0.01915 -1.22814 D32 1.77185 -0.00242 0.00000 0.02331 0.02386 1.79571 D33 0.35352 0.00966 0.00000 0.10512 0.10484 0.45835 D34 -2.91052 0.00259 0.00000 0.10993 0.10954 -2.80098 D35 2.96537 0.00804 0.00000 0.04325 0.04359 3.00896 D36 -0.29867 0.00097 0.00000 0.04806 0.04830 -0.25037 D37 1.20992 -0.00200 0.00000 -0.04704 -0.04705 1.16286 D38 -0.50634 0.00129 0.00000 0.02241 0.02310 -0.48325 D39 -3.01517 -0.00810 0.00000 -0.08265 -0.08309 -3.09825 D40 -1.80953 0.00496 0.00000 -0.05063 -0.05059 -1.86012 D41 2.75739 0.00825 0.00000 0.01882 0.01956 2.77695 D42 0.24857 -0.00114 0.00000 -0.08624 -0.08662 0.16195 Item Value Threshold Converged? Maximum Force 0.021355 0.000450 NO RMS Force 0.005466 0.000300 NO Maximum Displacement 0.158746 0.001800 NO RMS Displacement 0.038324 0.001200 NO Predicted change in Energy=-1.251189D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.190811 1.205501 -0.168949 2 6 0 -1.379857 0.002066 0.448055 3 6 0 -1.016299 -1.195418 -0.158269 4 6 0 1.016280 -1.195424 -0.158273 5 6 0 1.379849 0.002053 0.448053 6 6 0 1.190821 1.205496 -0.168939 7 1 0 -1.512545 2.118620 0.294744 8 1 0 -1.717750 -0.019613 1.469034 9 1 0 1.717755 -0.019638 1.469027 10 1 0 1.190684 1.233552 -1.242056 11 1 0 1.512585 2.118597 0.294770 12 1 0 -1.190669 1.233540 -1.242066 13 1 0 -1.293093 -2.124939 0.305815 14 1 0 -0.993017 -1.219855 -1.232564 15 1 0 0.992995 -1.219860 -1.232568 16 1 0 1.293072 -2.124946 0.305811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365536 0.000000 3 C 2.407276 1.390600 0.000000 4 C 3.261258 2.746468 2.032579 0.000000 5 C 2.904698 2.759706 2.746468 1.390598 0.000000 6 C 2.381632 2.904705 3.261270 2.407279 1.365535 7 H 1.073457 2.126244 3.381468 4.193217 3.587381 8 H 2.112240 1.075658 2.126656 3.391988 3.261593 9 H 3.555796 3.261603 3.391991 2.126652 1.075658 10 H 2.612252 3.313715 3.456191 2.665506 2.099724 11 H 2.890870 3.587397 4.193232 3.381464 2.126234 12 H 1.073484 2.099721 2.665494 3.456168 3.313703 13 H 3.365664 2.133521 1.075174 2.532308 3.418910 14 H 2.655702 2.113579 1.074825 2.278590 3.154049 15 H 3.432589 3.154049 2.278592 1.074825 2.113578 16 H 4.181740 3.418912 2.532308 1.075174 2.133516 6 7 8 9 10 6 C 0.000000 7 H 2.890845 0.000000 8 H 3.555789 2.448082 0.000000 9 H 2.112237 4.047953 3.435506 0.000000 10 H 1.073483 3.233039 4.168863 3.032863 0.000000 11 H 1.073458 3.025130 4.047951 2.448065 1.802431 12 H 2.612257 1.802431 3.032865 4.168863 2.381353 13 H 4.181749 4.249245 2.442501 3.853643 4.454718 14 H 3.432605 3.707829 3.043756 4.010911 3.284485 15 H 2.655709 4.444757 4.010908 3.043753 2.461381 16 H 3.365663 5.087186 3.853643 2.442489 3.699444 11 12 13 14 15 11 H 0.000000 12 H 3.233075 0.000000 13 H 5.087195 3.699434 0.000000 14 H 4.444778 2.461362 1.809927 0.000000 15 H 3.707833 3.284456 2.900344 1.986012 0.000000 16 H 4.249231 4.454697 2.586165 2.900343 1.809928 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.190796 1.204195 0.173998 2 6 0 1.379855 -0.003749 -0.434127 3 6 0 1.016310 -1.196739 0.180998 4 6 0 -1.016269 -1.196767 0.181005 5 6 0 -1.379851 -0.003792 -0.434122 6 6 0 -1.190836 1.204164 0.173992 7 1 0 1.512520 2.113878 -0.296406 8 1 0 1.717747 -0.032942 -1.454919 9 1 0 -1.717758 -0.033003 -1.454909 10 1 0 -1.190697 1.240121 1.246872 11 1 0 -1.512610 2.113822 -0.296429 12 1 0 1.190655 1.240135 1.246880 13 1 0 1.293114 -2.129650 -0.276229 14 1 0 0.993030 -1.213265 1.255444 15 1 0 -0.992982 -1.213291 1.255451 16 1 0 -1.293051 -2.129685 -0.276221 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5807790 3.6040570 2.3323294 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7087708393 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.58D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002341 0.000000 -0.000002 Ang= -0.27 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724598. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.601173337 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.025990255 -0.017170068 0.006053942 2 6 -0.022737322 0.031527012 -0.005274190 3 6 0.034095156 -0.016657843 -0.006407012 4 6 -0.034095734 -0.016659125 -0.006407082 5 6 0.022739611 0.031526744 -0.005273606 6 6 0.025990691 -0.017170347 0.006054511 7 1 0.006500758 0.000782835 0.003459782 8 1 0.008044491 0.000996048 0.002357560 9 1 -0.008044992 0.000996302 0.002357981 10 1 -0.010862416 0.001360427 -0.000594251 11 1 -0.006501832 0.000783705 0.003459152 12 1 0.010862241 0.001360509 -0.000593869 13 1 0.000672185 0.000390423 -0.000327440 14 1 -0.011470527 -0.001228431 0.000731232 15 1 0.011470332 -0.001228423 0.000731142 16 1 -0.000672387 0.000390231 -0.000327851 ------------------------------------------------------------------- Cartesian Forces: Max 0.034095734 RMS 0.013551541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021189502 RMS 0.005444567 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.07334 0.00293 0.00913 0.01211 0.01453 Eigenvalues --- 0.01561 0.03068 0.03097 0.03988 0.03993 Eigenvalues --- 0.04906 0.04990 0.05460 0.05840 0.06430 Eigenvalues --- 0.06467 0.06613 0.06638 0.06879 0.07379 Eigenvalues --- 0.08387 0.08628 0.10231 0.12899 0.13037 Eigenvalues --- 0.13764 0.16016 0.21938 0.38551 0.38615 Eigenvalues --- 0.38964 0.39093 0.39277 0.39616 0.39778 Eigenvalues --- 0.39817 0.39891 0.40190 0.40269 0.47994 Eigenvalues --- 0.48513 0.580911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.56873 -0.55621 -0.13997 -0.13997 0.13755 R13 A14 A17 D34 D21 1 0.13755 -0.12125 -0.12124 -0.11493 0.11493 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02743 0.13755 -0.03277 -0.07334 2 R2 -0.58973 -0.55621 0.00000 0.00293 3 R3 0.00048 0.00081 0.00000 0.00913 4 R4 -0.00044 0.00146 -0.00001 0.01211 5 R5 -0.03003 -0.13997 -0.00979 0.01453 6 R6 -0.00249 -0.00033 0.00000 0.01561 7 R7 0.51341 0.56873 0.00000 0.03068 8 R8 -0.00630 -0.00193 -0.00421 0.03097 9 R9 -0.00541 -0.00552 0.00001 0.03988 10 R10 -0.03002 -0.13997 -0.01224 0.03993 11 R11 -0.00541 -0.00552 0.00000 0.04906 12 R12 -0.00630 -0.00193 0.00000 0.04990 13 R13 0.02744 0.13755 0.00000 0.05460 14 R14 -0.00249 -0.00033 0.00751 0.05840 15 R15 -0.00044 0.00146 0.00000 0.06430 16 R16 0.00048 0.00081 -0.00096 0.06467 17 A1 0.14965 0.10553 0.00000 0.06613 18 A2 -0.03198 -0.03562 0.00000 0.06638 19 A3 0.00873 -0.03904 0.00908 0.06879 20 A4 -0.07350 -0.02413 -0.00615 0.07379 21 A5 -0.06747 0.08905 0.00238 0.08387 22 A6 0.01607 -0.01140 -0.00929 0.08628 23 A7 0.03805 0.00060 0.00547 0.10231 24 A8 -0.01017 -0.01632 0.00000 0.12899 25 A9 -0.02757 0.01531 0.00000 0.13037 26 A10 -0.06208 -0.09349 -0.00450 0.13764 27 A11 0.03666 0.04183 0.00000 0.16016 28 A12 0.02157 0.05800 0.00052 0.21938 29 A13 0.00356 0.00805 0.02977 0.38551 30 A14 -0.07859 -0.12125 0.00000 0.38615 31 A15 0.01796 0.01641 0.00000 0.38964 32 A16 -0.06208 -0.09350 0.00000 0.39093 33 A17 -0.07859 -0.12124 0.00000 0.39277 34 A18 0.00355 0.00805 0.00079 0.39616 35 A19 0.02157 0.05800 0.00000 0.39778 36 A20 0.03666 0.04183 0.00000 0.39817 37 A21 0.01796 0.01641 0.00063 0.39891 38 A22 0.03804 0.00060 -0.00052 0.40190 39 A23 -0.02756 0.01531 -0.00697 0.40269 40 A24 -0.01017 -0.01631 0.00000 0.47994 41 A25 0.14966 0.10553 0.00000 0.48513 42 A26 -0.06746 0.08906 0.00391 0.58091 43 A27 -0.07353 -0.02413 0.000001000.00000 44 A28 0.00873 -0.03904 0.000001000.00000 45 A29 -0.03197 -0.03562 0.000001000.00000 46 A30 0.01606 -0.01140 0.000001000.00000 47 D1 0.04827 -0.03902 0.000001000.00000 48 D2 0.04945 -0.04196 0.000001000.00000 49 D3 0.04464 -0.07031 0.000001000.00000 50 D4 0.04582 -0.07325 0.000001000.00000 51 D5 0.05475 0.11457 0.000001000.00000 52 D6 0.05594 0.11163 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00950 -0.01731 0.000001000.00000 55 D9 -0.00793 -0.00201 0.000001000.00000 56 D10 0.00792 0.00201 0.000001000.00000 57 D11 0.01742 -0.01531 0.000001000.00000 58 D12 -0.00001 0.00000 0.000001000.00000 59 D13 -0.00950 0.01731 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.01743 0.01530 0.000001000.00000 62 D16 -0.16425 -0.06507 0.000001000.00000 63 D17 -0.18570 -0.10185 0.000001000.00000 64 D18 -0.04466 0.10994 0.000001000.00000 65 D19 -0.16652 -0.06008 0.000001000.00000 66 D20 -0.18798 -0.09686 0.000001000.00000 67 D21 -0.04693 0.11493 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00822 -0.01339 0.000001000.00000 70 D24 0.01153 0.00320 0.000001000.00000 71 D25 -0.01152 -0.00320 0.000001000.00000 72 D26 -0.00331 -0.01659 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00821 0.01339 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00331 0.01659 0.000001000.00000 77 D31 0.16426 0.06507 0.000001000.00000 78 D32 0.16651 0.06008 0.000001000.00000 79 D33 0.04466 -0.10994 0.000001000.00000 80 D34 0.04692 -0.11493 0.000001000.00000 81 D35 0.18571 0.10185 0.000001000.00000 82 D36 0.18797 0.09686 0.000001000.00000 83 D37 -0.04827 0.03902 0.000001000.00000 84 D38 -0.05477 -0.11457 0.000001000.00000 85 D39 -0.04467 0.07030 0.000001000.00000 86 D40 -0.04944 0.04196 0.000001000.00000 87 D41 -0.05593 -0.11163 0.000001000.00000 88 D42 -0.04583 0.07324 0.000001000.00000 RFO step: Lambda0=1.251085002D-02 Lambda=-1.27175939D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.658 Iteration 1 RMS(Cart)= 0.04625358 RMS(Int)= 0.00395825 Iteration 2 RMS(Cart)= 0.00557943 RMS(Int)= 0.00049051 Iteration 3 RMS(Cart)= 0.00000824 RMS(Int)= 0.00049048 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58049 -0.01710 0.00000 0.01312 0.01307 2.59356 R2 4.50063 0.00992 0.00000 -0.23611 -0.23639 4.26424 R3 2.02854 0.00021 0.00000 0.00074 0.00074 2.02928 R4 2.02859 0.00063 0.00000 0.00109 0.00109 2.02968 R5 2.62785 0.02119 0.00000 -0.00721 -0.00714 2.62071 R6 2.03270 -0.00031 0.00000 -0.00001 -0.00001 2.03269 R7 3.84102 -0.00989 0.00000 0.13265 0.13292 3.97394 R8 2.03178 -0.00065 0.00000 -0.00167 -0.00167 2.03012 R9 2.03113 -0.00095 0.00000 -0.00052 -0.00052 2.03060 R10 2.62785 0.02119 0.00000 -0.00720 -0.00714 2.62071 R11 2.03113 -0.00095 0.00000 -0.00052 -0.00052 2.03060 R12 2.03179 -0.00065 0.00000 -0.00167 -0.00167 2.03012 R13 2.58049 -0.01709 0.00000 0.01312 0.01307 2.59356 R14 2.03270 -0.00031 0.00000 -0.00001 -0.00001 2.03269 R15 2.02859 0.00063 0.00000 0.00109 0.00109 2.02968 R16 2.02854 0.00021 0.00000 0.00074 0.00074 2.02928 A1 1.70968 -0.00008 0.00000 0.04773 0.04787 1.75755 A2 2.10946 0.00022 0.00000 -0.01325 -0.01271 2.09675 A3 2.06545 0.00331 0.00000 0.00815 0.00750 2.07295 A4 1.87519 -0.00443 0.00000 -0.05359 -0.05333 1.82187 A5 1.57067 -0.00543 0.00000 0.00938 0.00863 1.57930 A6 1.99285 0.00155 0.00000 0.00407 0.00408 1.99693 A7 2.12434 0.00141 0.00000 0.00241 0.00115 2.12549 A8 2.08303 -0.00168 0.00000 -0.01131 -0.01264 2.07038 A9 2.06988 -0.00026 0.00000 -0.00107 -0.00266 2.06722 A10 1.83531 0.00071 0.00000 -0.02314 -0.02305 1.81227 A11 2.08170 -0.00004 0.00000 0.00963 0.00871 2.09041 A12 2.04997 -0.00236 0.00000 0.00905 0.00905 2.05901 A13 1.83117 -0.00149 0.00000 -0.03154 -0.03195 1.79921 A14 1.54913 0.00747 0.00000 0.01899 0.01942 1.56855 A15 2.00132 -0.00128 0.00000 0.00341 0.00342 2.00473 A16 1.83531 0.00071 0.00000 -0.02314 -0.02305 1.81227 A17 1.54913 0.00747 0.00000 0.01899 0.01941 1.56855 A18 1.83117 -0.00149 0.00000 -0.03155 -0.03196 1.79921 A19 2.04997 -0.00236 0.00000 0.00905 0.00905 2.05901 A20 2.08169 -0.00004 0.00000 0.00963 0.00872 2.09041 A21 2.00132 -0.00128 0.00000 0.00341 0.00341 2.00473 A22 2.12434 0.00141 0.00000 0.00241 0.00115 2.12549 A23 2.06988 -0.00026 0.00000 -0.00107 -0.00266 2.06722 A24 2.08302 -0.00168 0.00000 -0.01131 -0.01264 2.07038 A25 1.70967 -0.00008 0.00000 0.04773 0.04787 1.75755 A26 1.57066 -0.00543 0.00000 0.00938 0.00863 1.57930 A27 1.87522 -0.00443 0.00000 -0.05360 -0.05334 1.82188 A28 2.06545 0.00331 0.00000 0.00815 0.00750 2.07295 A29 2.10944 0.00022 0.00000 -0.01324 -0.01270 2.09674 A30 1.99285 0.00155 0.00000 0.00407 0.00408 1.99693 D1 -1.16287 0.00142 0.00000 0.00715 0.00725 -1.15562 D2 1.86010 -0.00391 0.00000 -0.09205 -0.09155 1.76855 D3 3.09827 0.00691 0.00000 0.04494 0.04477 -3.14015 D4 -0.16195 0.00157 0.00000 -0.05426 -0.05403 -0.21598 D5 0.48325 -0.00427 0.00000 0.04573 0.04581 0.52905 D6 -2.77697 -0.00961 0.00000 -0.05346 -0.05299 -2.82996 D7 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D8 2.07069 0.00248 0.00000 0.01338 0.01388 2.08457 D9 -2.19794 0.00157 0.00000 0.01296 0.01343 -2.18451 D10 2.19797 -0.00157 0.00000 -0.01296 -0.01343 2.18453 D11 -2.01454 0.00091 0.00000 0.00042 0.00044 -2.01409 D12 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D13 -2.07067 -0.00248 0.00000 -0.01339 -0.01388 -2.08455 D14 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 D15 2.01457 -0.00091 0.00000 -0.00043 -0.00045 2.01412 D16 1.22813 -0.00115 0.00000 -0.04493 -0.04447 1.18367 D17 -3.00897 -0.00255 0.00000 -0.09775 -0.09780 -3.10677 D18 -0.45836 -0.00953 0.00000 -0.05743 -0.05730 -0.51566 D19 -1.79570 0.00424 0.00000 0.05422 0.05482 -1.74088 D20 0.25039 0.00284 0.00000 0.00141 0.00149 0.25187 D21 2.80100 -0.00414 0.00000 0.04172 0.04199 2.84298 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.06224 0.00017 0.00000 -0.01226 -0.01208 -2.07432 D24 2.20983 -0.00047 0.00000 -0.01800 -0.01751 2.19232 D25 -2.20982 0.00047 0.00000 0.01800 0.01751 -2.19232 D26 2.01112 0.00064 0.00000 0.00574 0.00543 2.01655 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.06224 -0.00017 0.00000 0.01226 0.01208 2.07432 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.01112 -0.00064 0.00000 -0.00574 -0.00543 -2.01655 D31 -1.22814 0.00115 0.00000 0.04493 0.04447 -1.18367 D32 1.79571 -0.00424 0.00000 -0.05423 -0.05482 1.74088 D33 0.45835 0.00953 0.00000 0.05743 0.05730 0.51566 D34 -2.80098 0.00414 0.00000 -0.04173 -0.04199 -2.84298 D35 3.00896 0.00255 0.00000 0.09775 0.09780 3.10676 D36 -0.25037 -0.00284 0.00000 -0.00141 -0.00149 -0.25187 D37 1.16286 -0.00142 0.00000 -0.00715 -0.00726 1.15561 D38 -0.48325 0.00427 0.00000 -0.04574 -0.04581 -0.52906 D39 -3.09825 -0.00691 0.00000 -0.04495 -0.04478 3.14015 D40 -1.86012 0.00391 0.00000 0.09206 0.09155 -1.76857 D41 2.77695 0.00961 0.00000 0.05347 0.05300 2.82995 D42 0.16195 -0.00157 0.00000 0.05426 0.05403 0.21598 Item Value Threshold Converged? Maximum Force 0.021190 0.000450 NO RMS Force 0.005445 0.000300 NO Maximum Displacement 0.222050 0.001800 NO RMS Displacement 0.050149 0.001200 NO Predicted change in Energy=-3.571435D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.128264 1.205438 -0.172936 2 6 0 -1.383092 0.000785 0.433279 3 6 0 -1.051468 -1.204103 -0.168007 4 6 0 1.051451 -1.204112 -0.168011 5 6 0 1.383088 0.000770 0.433277 6 6 0 1.128277 1.205431 -0.172928 7 1 0 -1.395051 2.122814 0.317373 8 1 0 -1.661048 -0.004593 1.472382 9 1 0 1.661053 -0.004618 1.472378 10 1 0 1.137411 1.256477 -1.245734 11 1 0 1.395081 2.122794 0.317394 12 1 0 -1.137395 1.256470 -1.245743 13 1 0 -1.294730 -2.129134 0.321119 14 1 0 -1.049053 -1.247766 -1.241665 15 1 0 1.049033 -1.247772 -1.241669 16 1 0 1.294706 -2.129146 0.321113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372451 0.000000 3 C 2.410770 1.386822 0.000000 4 C 3.249172 2.782145 2.102920 0.000000 5 C 2.850546 2.766181 2.782145 1.386821 0.000000 6 C 2.256541 2.850549 3.249179 2.410772 1.372451 7 H 1.073851 2.125225 3.379648 4.158053 3.497794 8 H 2.110712 1.075651 2.121624 3.389305 3.216603 9 H 3.457107 3.216610 3.389307 2.121622 1.075651 10 H 2.507346 3.278533 3.465132 2.687633 2.110980 11 H 2.729329 3.497799 4.158061 3.379646 2.125220 12 H 1.074059 2.110977 2.687623 3.465114 3.278525 13 H 3.375081 2.134700 1.074292 2.568945 3.423417 14 H 2.677063 2.115631 1.074548 2.359397 3.206179 15 H 3.449791 3.206178 2.359399 1.074548 2.115632 16 H 4.151424 3.423418 2.568945 1.074292 2.134698 6 7 8 9 10 6 C 0.000000 7 H 2.729316 0.000000 8 H 3.457099 2.435295 0.000000 9 H 2.110711 3.898688 3.322101 0.000000 10 H 1.074059 3.099549 4.099978 3.041824 0.000000 11 H 1.073851 2.790132 3.898679 2.435285 1.805622 12 H 2.507350 1.805622 3.041825 4.099980 2.274805 13 H 4.151430 4.253133 2.444028 3.817803 4.453392 14 H 3.449802 3.729761 3.047305 4.031888 3.324435 15 H 2.677068 4.445785 4.031886 3.047303 2.505811 16 H 3.375082 5.031299 3.817804 2.444022 3.733924 11 12 13 14 15 11 H 0.000000 12 H 3.099573 0.000000 13 H 5.031302 3.733916 0.000000 14 H 4.445800 2.505797 1.810928 0.000000 15 H 3.729765 3.324411 2.951666 2.098086 0.000000 16 H 4.253127 4.453375 2.589436 2.951663 1.810929 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.128256 1.205527 0.177052 2 6 0 1.383091 -0.000929 -0.425562 3 6 0 1.051475 -1.204018 0.179320 4 6 0 -1.051445 -1.204040 0.179326 5 6 0 -1.383090 -0.000961 -0.425558 6 6 0 -1.128285 1.205506 0.177046 7 1 0 1.395037 2.121436 -0.315995 8 1 0 1.661046 -0.009409 -1.464645 9 1 0 -1.661055 -0.009454 -1.464638 10 1 0 -1.137418 1.259756 1.249695 11 1 0 -1.395095 2.121400 -0.316013 12 1 0 1.137387 1.259763 1.249702 13 1 0 1.294742 -2.130505 -0.307041 14 1 0 1.049061 -1.244474 1.253103 15 1 0 -1.049025 -1.244493 1.253110 16 1 0 -1.294695 -2.130532 -0.307033 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5487532 3.6734690 2.3517251 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.0420170022 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001782 0.000000 0.000002 Ang= -0.20 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724611. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.601555236 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012739366 -0.007528704 0.003106682 2 6 -0.013896681 0.013161408 -0.004293782 3 6 0.016891386 -0.005485867 -0.002332411 4 6 -0.016891567 -0.005486499 -0.002332351 5 6 0.013897844 0.013161422 -0.004293673 6 6 0.012739614 -0.007529118 0.003106959 7 1 0.004082271 0.000285259 0.001660375 8 1 0.005255803 0.000106122 0.001288273 9 1 -0.005256202 0.000106232 0.001288489 10 1 -0.005550197 0.000154898 -0.000017021 11 1 -0.004082894 0.000285705 0.001660032 12 1 0.005550144 0.000155120 -0.000016835 13 1 0.000374995 0.000306609 -0.000006276 14 1 -0.004719980 -0.000999562 0.000594048 15 1 0.004719830 -0.000999535 0.000593995 16 1 -0.000375001 0.000306509 -0.000006503 ------------------------------------------------------------------- Cartesian Forces: Max 0.016891567 RMS 0.006575774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008076566 RMS 0.002511422 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07261 0.00293 0.00914 0.01398 0.01520 Eigenvalues --- 0.01564 0.03076 0.03213 0.03627 0.03992 Eigenvalues --- 0.04915 0.04996 0.05475 0.05692 0.06426 Eigenvalues --- 0.06441 0.06544 0.06621 0.06644 0.07439 Eigenvalues --- 0.08379 0.08750 0.10211 0.13062 0.13095 Eigenvalues --- 0.14085 0.16202 0.22024 0.38394 0.38616 Eigenvalues --- 0.38967 0.39093 0.39278 0.39616 0.39778 Eigenvalues --- 0.39817 0.39890 0.40185 0.40259 0.48018 Eigenvalues --- 0.48522 0.581371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R1 R13 R5 1 0.56607 -0.56068 -0.14086 -0.14086 0.13922 R10 A14 A17 D41 D6 1 0.13922 0.11958 0.11958 0.11692 -0.11692 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02478 -0.14086 0.01526 -0.07261 2 R2 -0.59616 0.56607 0.00000 0.00293 3 R3 0.00161 -0.00096 0.00000 0.00914 4 R4 0.00071 -0.00177 -0.00288 0.01398 5 R5 -0.02745 0.13922 -0.00680 0.01520 6 R6 -0.00154 0.00046 0.00000 0.01564 7 R7 0.54367 -0.56068 0.00000 0.03076 8 R8 -0.00526 0.00164 0.00029 0.03213 9 R9 -0.00431 0.00502 -0.00800 0.03627 10 R10 -0.02745 0.13922 0.00000 0.03992 11 R11 -0.00431 0.00502 0.00000 0.04915 12 R12 -0.00526 0.00164 0.00000 0.04996 13 R13 0.02479 -0.14086 0.00000 0.05475 14 R14 -0.00154 0.00046 0.00447 0.05692 15 R15 0.00071 -0.00177 0.00069 0.06426 16 R16 0.00161 -0.00096 0.00000 0.06441 17 A1 0.14610 -0.10487 0.00366 0.06544 18 A2 -0.02687 0.03439 0.00000 0.06621 19 A3 0.00885 0.04434 0.00000 0.06644 20 A4 -0.09068 0.01862 -0.00220 0.07439 21 A5 -0.06249 -0.08767 0.00031 0.08379 22 A6 0.01884 0.00961 0.00365 0.08750 23 A7 0.03052 0.00066 0.00191 0.10211 24 A8 0.01055 0.01581 0.00000 0.13062 25 A9 -0.04014 -0.01687 0.00000 0.13095 26 A10 -0.07325 0.09300 -0.00180 0.14085 27 A11 0.03399 -0.03721 0.00000 0.16202 28 A12 0.02156 -0.05567 -0.00023 0.22024 29 A13 0.00614 -0.01148 -0.01174 0.38394 30 A14 -0.06803 0.11958 0.00000 0.38616 31 A15 0.01530 -0.01268 -0.00012 0.38967 32 A16 -0.07326 0.09301 0.00000 0.39093 33 A17 -0.06803 0.11958 0.00000 0.39278 34 A18 0.00614 -0.01148 0.00030 0.39616 35 A19 0.02156 -0.05567 0.00000 0.39778 36 A20 0.03400 -0.03721 0.00000 0.39817 37 A21 0.01530 -0.01268 0.00031 0.39890 38 A22 0.03052 0.00066 -0.00048 0.40185 39 A23 -0.04013 -0.01687 -0.00253 0.40259 40 A24 0.01055 0.01581 0.00000 0.48018 41 A25 0.14611 -0.10487 0.00000 0.48522 42 A26 -0.06249 -0.08767 -0.00003 0.58137 43 A27 -0.09071 0.01863 0.000001000.00000 44 A28 0.00885 0.04434 0.000001000.00000 45 A29 -0.02686 0.03439 0.000001000.00000 46 A30 0.01884 0.00961 0.000001000.00000 47 D1 0.03267 0.03873 0.000001000.00000 48 D2 0.03262 0.03454 0.000001000.00000 49 D3 0.05321 0.07487 0.000001000.00000 50 D4 0.05316 0.07068 0.000001000.00000 51 D5 0.04579 -0.11273 0.000001000.00000 52 D6 0.04574 -0.11692 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.01221 0.01377 0.000001000.00000 55 D9 0.00192 0.00097 0.000001000.00000 56 D10 -0.00193 -0.00097 0.000001000.00000 57 D11 0.01028 0.01280 0.000001000.00000 58 D12 -0.00001 0.00000 0.000001000.00000 59 D13 -0.01221 -0.01377 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.01030 -0.01280 0.000001000.00000 62 D16 -0.14728 0.06291 0.000001000.00000 63 D17 -0.17563 0.09737 0.000001000.00000 64 D18 -0.03257 -0.11281 0.000001000.00000 65 D19 -0.15330 0.06317 0.000001000.00000 66 D20 -0.18165 0.09763 0.000001000.00000 67 D21 -0.03859 -0.11255 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00640 0.01196 0.000001000.00000 70 D24 0.00740 -0.00439 0.000001000.00000 71 D25 -0.00739 0.00439 0.000001000.00000 72 D26 -0.00099 0.01635 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00640 -0.01196 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00100 -0.01635 0.000001000.00000 77 D31 0.14729 -0.06291 0.000001000.00000 78 D32 0.15329 -0.06317 0.000001000.00000 79 D33 0.03258 0.11281 0.000001000.00000 80 D34 0.03858 0.11255 0.000001000.00000 81 D35 0.17564 -0.09737 0.000001000.00000 82 D36 0.18164 -0.09763 0.000001000.00000 83 D37 -0.03267 -0.03873 0.000001000.00000 84 D38 -0.04580 0.11274 0.000001000.00000 85 D39 -0.05324 -0.07486 0.000001000.00000 86 D40 -0.03261 -0.03454 0.000001000.00000 87 D41 -0.04574 0.11692 0.000001000.00000 88 D42 -0.05317 -0.07068 0.000001000.00000 RFO step: Lambda0=3.075340094D-03 Lambda=-5.36395569D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04980229 RMS(Int)= 0.00392475 Iteration 2 RMS(Cart)= 0.00541827 RMS(Int)= 0.00085425 Iteration 3 RMS(Cart)= 0.00000758 RMS(Int)= 0.00085423 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00085423 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59356 -0.00808 0.00000 0.01042 0.01038 2.60394 R2 4.26424 0.00442 0.00000 -0.23331 -0.23349 4.03076 R3 2.02928 -0.00001 0.00000 -0.00044 -0.00044 2.02884 R4 2.02968 -0.00002 0.00000 -0.00069 -0.00069 2.02899 R5 2.62071 0.00788 0.00000 -0.01120 -0.01115 2.60956 R6 2.03269 -0.00011 0.00000 0.00067 0.00067 2.03336 R7 3.97394 -0.00522 0.00000 0.07271 0.07289 4.04683 R8 2.03012 -0.00035 0.00000 -0.00116 -0.00116 2.02896 R9 2.03060 -0.00056 0.00000 -0.00127 -0.00127 2.02933 R10 2.62071 0.00788 0.00000 -0.01119 -0.01115 2.60956 R11 2.03060 -0.00056 0.00000 -0.00127 -0.00127 2.02933 R12 2.03012 -0.00035 0.00000 -0.00116 -0.00116 2.02896 R13 2.59356 -0.00808 0.00000 0.01042 0.01038 2.60394 R14 2.03269 -0.00011 0.00000 0.00067 0.00067 2.03336 R15 2.02968 -0.00002 0.00000 -0.00069 -0.00069 2.02899 R16 2.02928 -0.00001 0.00000 -0.00044 -0.00044 2.02884 A1 1.75755 0.00030 0.00000 0.05351 0.05391 1.81146 A2 2.09675 0.00044 0.00000 -0.00310 -0.00229 2.09446 A3 2.07295 0.00151 0.00000 0.00422 0.00367 2.07662 A4 1.82187 -0.00271 0.00000 -0.07404 -0.07396 1.74791 A5 1.57930 -0.00309 0.00000 0.00190 0.00116 1.58046 A6 1.99693 0.00081 0.00000 0.00790 0.00739 2.00432 A7 2.12549 0.00021 0.00000 -0.00242 -0.00518 2.12031 A8 2.07038 -0.00058 0.00000 -0.01544 -0.01840 2.05198 A9 2.06722 -0.00029 0.00000 -0.00892 -0.01221 2.05501 A10 1.81227 0.00086 0.00000 -0.00472 -0.00450 1.80776 A11 2.09041 -0.00036 0.00000 0.00090 0.00040 2.09081 A12 2.05901 -0.00054 0.00000 0.01741 0.01731 2.07632 A13 1.79921 -0.00085 0.00000 -0.03374 -0.03418 1.76504 A14 1.56855 0.00281 0.00000 0.00702 0.00719 1.57573 A15 2.00473 -0.00054 0.00000 -0.00054 -0.00066 2.00407 A16 1.81227 0.00086 0.00000 -0.00473 -0.00450 1.80776 A17 1.56855 0.00281 0.00000 0.00702 0.00718 1.57573 A18 1.79921 -0.00085 0.00000 -0.03374 -0.03417 1.76504 A19 2.05901 -0.00054 0.00000 0.01741 0.01731 2.07632 A20 2.09041 -0.00036 0.00000 0.00091 0.00040 2.09081 A21 2.00473 -0.00054 0.00000 -0.00054 -0.00066 2.00407 A22 2.12549 0.00021 0.00000 -0.00242 -0.00518 2.12031 A23 2.06722 -0.00029 0.00000 -0.00891 -0.01221 2.05501 A24 2.07038 -0.00058 0.00000 -0.01544 -0.01840 2.05198 A25 1.75755 0.00030 0.00000 0.05351 0.05392 1.81146 A26 1.57930 -0.00309 0.00000 0.00190 0.00116 1.58046 A27 1.82188 -0.00271 0.00000 -0.07405 -0.07398 1.74790 A28 2.07295 0.00151 0.00000 0.00422 0.00366 2.07662 A29 2.09674 0.00044 0.00000 -0.00309 -0.00228 2.09446 A30 1.99693 0.00081 0.00000 0.00790 0.00739 2.00432 D1 -1.15562 0.00142 0.00000 0.03353 0.03348 -1.12214 D2 1.76855 -0.00215 0.00000 -0.11060 -0.11002 1.65853 D3 -3.14015 0.00438 0.00000 0.08876 0.08836 -3.05179 D4 -0.21598 0.00081 0.00000 -0.05537 -0.05514 -0.27112 D5 0.52905 -0.00164 0.00000 0.06754 0.06745 0.59651 D6 -2.82996 -0.00521 0.00000 -0.07658 -0.07605 -2.90602 D7 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D8 2.08457 0.00090 0.00000 0.01096 0.01133 2.09590 D9 -2.18451 0.00049 0.00000 0.01001 0.01085 -2.17366 D10 2.18453 -0.00049 0.00000 -0.01003 -0.01087 2.17367 D11 -2.01409 0.00041 0.00000 0.00094 0.00047 -2.01362 D12 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D13 -2.08455 -0.00090 0.00000 -0.01098 -0.01135 -2.09589 D14 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D15 2.01412 -0.00041 0.00000 -0.00096 -0.00049 2.01363 D16 1.18367 -0.00115 0.00000 -0.06390 -0.06340 1.12027 D17 -3.10677 -0.00179 0.00000 -0.10965 -0.10946 3.06696 D18 -0.51566 -0.00477 0.00000 -0.07499 -0.07480 -0.59046 D19 -1.74088 0.00245 0.00000 0.08076 0.08109 -1.65979 D20 0.25187 0.00181 0.00000 0.03501 0.03502 0.28689 D21 2.84298 -0.00118 0.00000 0.06967 0.06968 2.91266 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.07432 -0.00034 0.00000 -0.01942 -0.01937 -2.09368 D24 2.19232 -0.00041 0.00000 -0.01700 -0.01685 2.17547 D25 -2.19232 0.00041 0.00000 0.01700 0.01686 -2.17546 D26 2.01655 0.00007 0.00000 -0.00242 -0.00251 2.01404 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.07432 0.00034 0.00000 0.01942 0.01937 2.09369 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.01655 -0.00007 0.00000 0.00242 0.00251 -2.01403 D31 -1.18367 0.00115 0.00000 0.06391 0.06340 -1.12027 D32 1.74088 -0.00245 0.00000 -0.08077 -0.08109 1.65979 D33 0.51566 0.00477 0.00000 0.07499 0.07480 0.59046 D34 -2.84298 0.00118 0.00000 -0.06968 -0.06969 -2.91266 D35 3.10676 0.00179 0.00000 0.10966 0.10946 -3.06696 D36 -0.25187 -0.00181 0.00000 -0.03501 -0.03503 -0.28690 D37 1.15561 -0.00142 0.00000 -0.03352 -0.03347 1.12213 D38 -0.52906 0.00164 0.00000 -0.06754 -0.06745 -0.59651 D39 3.14015 -0.00438 0.00000 -0.08877 -0.08837 3.05178 D40 -1.76857 0.00215 0.00000 0.11061 0.11004 -1.65853 D41 2.82995 0.00521 0.00000 0.07659 0.07606 2.90601 D42 0.21598 -0.00081 0.00000 0.05537 0.05514 0.27112 Item Value Threshold Converged? Maximum Force 0.008077 0.000450 NO RMS Force 0.002511 0.000300 NO Maximum Displacement 0.263476 0.001800 NO RMS Displacement 0.053735 0.001200 NO Predicted change in Energy=-1.566910D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.066486 1.202143 -0.176147 2 6 0 -1.394925 0.000836 0.413529 3 6 0 -1.070752 -1.204773 -0.176690 4 6 0 1.070739 -1.204785 -0.176693 5 6 0 1.394926 0.000818 0.413529 6 6 0 1.066499 1.202131 -0.176143 7 1 0 -1.255636 2.123643 0.341262 8 1 0 -1.594789 0.003227 1.470808 9 1 0 1.594791 0.003205 1.470808 10 1 0 1.076874 1.275933 -1.247247 11 1 0 1.255656 2.123626 0.341271 12 1 0 -1.076858 1.275939 -1.247252 13 1 0 -1.278001 -2.123753 0.338396 14 1 0 -1.076054 -1.277340 -1.248096 15 1 0 1.076037 -1.277350 -1.248100 16 1 0 1.277979 -2.123768 0.338390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377944 0.000000 3 C 2.406920 1.380920 0.000000 4 C 3.218856 2.807380 2.141490 0.000000 5 C 2.801686 2.789851 2.807379 1.380920 0.000000 6 C 2.132985 2.801684 3.218855 2.406920 1.377945 7 H 1.073616 2.128599 3.373545 4.093743 3.396629 8 H 2.104511 1.076006 2.109059 3.358361 3.171157 9 H 3.351464 3.171158 3.358360 2.109059 1.076006 10 H 2.397226 3.239420 3.451419 2.701867 2.117841 11 H 2.551312 3.396622 4.093739 3.373545 2.128599 12 H 1.073694 2.117841 2.701864 3.451414 3.239420 13 H 3.372103 2.129129 1.073680 2.574179 3.415258 14 H 2.701297 2.120474 1.073874 2.400393 3.240436 15 H 3.447807 3.240435 2.400394 1.073874 2.120475 16 H 4.101579 3.415260 2.574178 1.073680 2.129129 6 7 8 9 10 6 C 0.000000 7 H 2.551314 0.000000 8 H 3.351458 2.426327 0.000000 9 H 2.104511 3.727877 3.189580 0.000000 10 H 1.073694 2.946622 4.018133 3.045636 0.000000 11 H 1.073616 2.511292 3.727866 2.426325 1.809402 12 H 2.397227 1.809402 3.045636 4.018135 2.153732 13 H 4.101577 4.247455 2.430382 3.749565 4.429172 14 H 3.447810 3.758323 3.049816 4.020653 3.339806 15 H 2.701297 4.419222 4.020653 3.049817 2.553283 16 H 3.372103 4.945676 3.749570 2.430381 3.756682 11 12 13 14 15 11 H 0.000000 12 H 2.946625 0.000000 13 H 4.945670 3.756679 0.000000 14 H 4.419223 2.553280 1.809462 0.000000 15 H 3.758324 3.339796 2.962240 2.152091 0.000000 16 H 4.247454 4.429167 2.555980 2.962237 1.809462 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.066496 1.202359 0.178171 2 6 0 1.394925 0.001630 -0.412690 3 6 0 1.070741 -1.204557 0.176340 4 6 0 -1.070749 -1.204550 0.176344 5 6 0 -1.394926 0.001638 -0.412689 6 6 0 -1.066488 1.202366 0.178167 7 1 0 1.255655 2.124366 -0.338330 8 1 0 1.594789 0.005063 -1.469966 9 1 0 -1.594791 0.005068 -1.469965 10 1 0 -1.076863 1.275112 1.249343 11 1 0 -1.255637 2.124373 -0.338339 12 1 0 1.076869 1.275099 1.249347 13 1 0 1.277982 -2.123030 -0.339652 14 1 0 1.076043 -1.278180 1.247674 15 1 0 -1.076048 -1.278170 1.247678 16 1 0 -1.277998 -2.123023 -0.339645 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5544691 3.7582050 2.3832788 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0709494448 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.36D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001588 0.000000 0.000007 Ang= -0.18 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602591024 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001799093 0.003169633 -0.001171673 2 6 -0.000937087 -0.002095469 0.000893968 3 6 0.000667959 -0.000602943 0.000263739 4 6 -0.000667934 -0.000602902 0.000263829 5 6 0.000936985 -0.002095405 0.000893948 6 6 -0.001799106 0.003169979 -0.001171658 7 1 -0.001573774 -0.000102322 -0.000171943 8 1 0.000711023 -0.000388927 0.000308172 9 1 -0.000711117 -0.000388946 0.000308216 10 1 0.001178358 0.000148186 -0.000096255 11 1 0.001574020 -0.000102326 -0.000172017 12 1 -0.001178403 0.000148269 -0.000096260 13 1 -0.000401062 -0.000098449 -0.000086534 14 1 -0.001315041 -0.000029960 0.000060520 15 1 0.001315017 -0.000029963 0.000060513 16 1 0.000401068 -0.000098457 -0.000086565 ------------------------------------------------------------------- Cartesian Forces: Max 0.003169979 RMS 0.001084076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003568323 RMS 0.000792103 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07513 0.00293 0.00914 0.01566 0.01720 Eigenvalues --- 0.01990 0.03055 0.03079 0.03700 0.03993 Eigenvalues --- 0.04918 0.04997 0.05480 0.05844 0.06445 Eigenvalues --- 0.06488 0.06622 0.06646 0.06821 0.07504 Eigenvalues --- 0.08431 0.08766 0.10528 0.13074 0.13194 Eigenvalues --- 0.14271 0.16304 0.22069 0.38569 0.38616 Eigenvalues --- 0.38968 0.39093 0.39278 0.39618 0.39778 Eigenvalues --- 0.39817 0.39893 0.40190 0.40275 0.48026 Eigenvalues --- 0.48526 0.582301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R5 1 0.57405 -0.54966 -0.14482 -0.14482 0.13894 R10 D34 D21 D38 D5 1 0.13894 0.12405 -0.12404 0.11423 -0.11422 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03627 -0.14482 -0.00035 -0.07513 2 R2 -0.60770 0.57405 0.00000 0.00293 3 R3 0.00061 -0.00150 0.00000 0.00914 4 R4 -0.00036 -0.00293 0.00000 0.01566 5 R5 -0.04890 0.13894 0.00013 0.01720 6 R6 -0.00252 0.00048 -0.00095 0.01990 7 R7 0.50653 -0.54966 0.00098 0.03055 8 R8 -0.00685 0.00120 0.00000 0.03079 9 R9 -0.00582 0.00383 0.00061 0.03700 10 R10 -0.04890 0.13894 0.00000 0.03993 11 R11 -0.00582 0.00383 0.00000 0.04918 12 R12 -0.00685 0.00120 0.00000 0.04997 13 R13 0.03628 -0.14482 0.00000 0.05480 14 R14 -0.00252 0.00048 0.00051 0.05844 15 R15 -0.00036 -0.00293 0.00000 0.06445 16 R16 0.00061 -0.00150 -0.00003 0.06488 17 A1 0.13911 -0.10048 0.00000 0.06622 18 A2 -0.02071 0.03528 0.00000 0.06646 19 A3 0.01046 0.05033 0.00336 0.06821 20 A4 -0.13479 0.00430 0.00077 0.07504 21 A5 -0.00520 -0.09759 0.00048 0.08431 22 A6 0.00885 0.00863 0.00005 0.08766 23 A7 -0.00603 0.00318 0.00306 0.10528 24 A8 -0.03820 0.01655 0.00000 0.13074 25 A9 0.00180 -0.01688 0.00000 0.13194 26 A10 -0.07301 0.09486 -0.00023 0.14271 27 A11 0.03649 -0.03319 0.00000 0.16304 28 A12 0.02580 -0.05179 0.00155 0.22069 29 A13 -0.07115 -0.01112 -0.00300 0.38569 30 A14 -0.00185 0.10583 0.00000 0.38616 31 A15 0.01131 -0.00875 -0.00013 0.38968 32 A16 -0.07301 0.09486 0.00000 0.39093 33 A17 -0.00185 0.10582 0.00000 0.39278 34 A18 -0.07116 -0.01112 -0.00038 0.39618 35 A19 0.02580 -0.05179 0.00000 0.39778 36 A20 0.03650 -0.03320 0.00000 0.39817 37 A21 0.01131 -0.00875 0.00024 0.39893 38 A22 -0.00604 0.00318 -0.00024 0.40190 39 A23 0.00180 -0.01687 0.00105 0.40275 40 A24 -0.03820 0.01655 0.00000 0.48026 41 A25 0.13912 -0.10048 0.00000 0.48526 42 A26 -0.00519 -0.09759 0.00428 0.58230 43 A27 -0.13483 0.00430 0.000001000.00000 44 A28 0.01046 0.05033 0.000001000.00000 45 A29 -0.02069 0.03528 0.000001000.00000 46 A30 0.00885 0.00863 0.000001000.00000 47 D1 0.01246 0.04521 0.000001000.00000 48 D2 -0.11936 0.05073 0.000001000.00000 49 D3 0.09228 0.09416 0.000001000.00000 50 D4 -0.03954 0.09968 0.000001000.00000 51 D5 0.09272 -0.11422 0.000001000.00000 52 D6 -0.03910 -0.10870 0.000001000.00000 53 D7 0.00000 -0.00001 0.000001000.00000 54 D8 0.03072 0.00875 0.000001000.00000 55 D9 0.02581 -0.00181 0.000001000.00000 56 D10 -0.02582 0.00180 0.000001000.00000 57 D11 0.00490 0.01056 0.000001000.00000 58 D12 -0.00001 -0.00001 0.000001000.00000 59 D13 -0.03072 -0.00876 0.000001000.00000 60 D14 0.00000 -0.00001 0.000001000.00000 61 D15 -0.00491 -0.01057 0.000001000.00000 62 D16 -0.11944 0.05336 0.000001000.00000 63 D17 -0.24259 0.09076 0.000001000.00000 64 D18 -0.08226 -0.11188 0.000001000.00000 65 D19 0.02052 0.04120 0.000001000.00000 66 D20 -0.10263 0.07860 0.000001000.00000 67 D21 0.05771 -0.12404 0.000001000.00000 68 D22 0.00000 -0.00001 0.000001000.00000 69 D23 -0.01571 0.01025 0.000001000.00000 70 D24 -0.01984 -0.00298 0.000001000.00000 71 D25 0.01984 0.00297 0.000001000.00000 72 D26 0.00414 0.01323 0.000001000.00000 73 D27 0.00000 -0.00001 0.000001000.00000 74 D28 0.01571 -0.01027 0.000001000.00000 75 D29 0.00000 -0.00001 0.000001000.00000 76 D30 -0.00413 -0.01324 0.000001000.00000 77 D31 0.11944 -0.05335 0.000001000.00000 78 D32 -0.02054 -0.04119 0.000001000.00000 79 D33 0.08226 0.11189 0.000001000.00000 80 D34 -0.05772 0.12405 0.000001000.00000 81 D35 0.24260 -0.09076 0.000001000.00000 82 D36 0.10262 -0.07860 0.000001000.00000 83 D37 -0.01247 -0.04520 0.000001000.00000 84 D38 -0.09273 0.11423 0.000001000.00000 85 D39 -0.09231 -0.09415 0.000001000.00000 86 D40 0.11937 -0.05073 0.000001000.00000 87 D41 0.03911 0.10871 0.000001000.00000 88 D42 0.03953 -0.09968 0.000001000.00000 RFO step: Lambda0=1.652055636D-06 Lambda=-4.22656531D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01259937 RMS(Int)= 0.00010740 Iteration 2 RMS(Cart)= 0.00010146 RMS(Int)= 0.00004683 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004683 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60394 0.00357 0.00000 0.00685 0.00685 2.61079 R2 4.03076 0.00158 0.00000 0.01591 0.01591 4.04667 R3 2.02884 0.00011 0.00000 0.00060 0.00060 2.02944 R4 2.02899 0.00012 0.00000 0.00103 0.00103 2.03001 R5 2.60956 0.00044 0.00000 0.00069 0.00069 2.61025 R6 2.03336 0.00017 0.00000 0.00063 0.00063 2.03399 R7 4.04683 0.00065 0.00000 0.00054 0.00053 4.04736 R8 2.02896 0.00012 0.00000 0.00046 0.00046 2.02943 R9 2.02933 -0.00005 0.00000 0.00066 0.00066 2.02999 R10 2.60956 0.00044 0.00000 0.00069 0.00069 2.61025 R11 2.02933 -0.00005 0.00000 0.00066 0.00066 2.02999 R12 2.02896 0.00012 0.00000 0.00046 0.00046 2.02943 R13 2.60394 0.00357 0.00000 0.00685 0.00685 2.61079 R14 2.03336 0.00017 0.00000 0.00063 0.00063 2.03399 R15 2.02899 0.00012 0.00000 0.00103 0.00103 2.03001 R16 2.02884 0.00011 0.00000 0.00060 0.00060 2.02944 A1 1.81146 -0.00089 0.00000 -0.00766 -0.00764 1.80382 A2 2.09446 -0.00035 0.00000 -0.00638 -0.00640 2.08806 A3 2.07662 -0.00012 0.00000 -0.00220 -0.00221 2.07441 A4 1.74791 0.00101 0.00000 0.01725 0.01725 1.76515 A5 1.58046 0.00129 0.00000 0.01414 0.01412 1.59458 A6 2.00432 -0.00017 0.00000 -0.00239 -0.00263 2.00169 A7 2.12031 0.00132 0.00000 0.00393 0.00392 2.12423 A8 2.05198 -0.00029 0.00000 -0.00139 -0.00140 2.05058 A9 2.05501 -0.00095 0.00000 -0.00432 -0.00432 2.05069 A10 1.80776 -0.00041 0.00000 -0.00403 -0.00403 1.80373 A11 2.09081 0.00004 0.00000 -0.00235 -0.00237 2.08844 A12 2.07632 -0.00030 0.00000 -0.00191 -0.00193 2.07439 A13 1.76504 -0.00001 0.00000 -0.00003 -0.00003 1.76501 A14 1.57573 0.00132 0.00000 0.01800 0.01799 1.59372 A15 2.00407 -0.00015 0.00000 -0.00216 -0.00221 2.00186 A16 1.80776 -0.00041 0.00000 -0.00403 -0.00403 1.80373 A17 1.57573 0.00132 0.00000 0.01799 0.01799 1.59372 A18 1.76504 -0.00001 0.00000 -0.00003 -0.00003 1.76501 A19 2.07632 -0.00030 0.00000 -0.00191 -0.00193 2.07439 A20 2.09081 0.00004 0.00000 -0.00235 -0.00237 2.08844 A21 2.00407 -0.00015 0.00000 -0.00216 -0.00221 2.00186 A22 2.12031 0.00132 0.00000 0.00393 0.00392 2.12423 A23 2.05501 -0.00095 0.00000 -0.00432 -0.00432 2.05069 A24 2.05198 -0.00029 0.00000 -0.00139 -0.00139 2.05058 A25 1.81146 -0.00089 0.00000 -0.00766 -0.00764 1.80382 A26 1.58046 0.00129 0.00000 0.01414 0.01412 1.59458 A27 1.74790 0.00101 0.00000 0.01725 0.01725 1.76515 A28 2.07662 -0.00012 0.00000 -0.00220 -0.00221 2.07441 A29 2.09446 -0.00035 0.00000 -0.00638 -0.00640 2.08806 A30 2.00432 -0.00017 0.00000 -0.00239 -0.00263 2.00169 D1 -1.12214 -0.00050 0.00000 -0.00913 -0.00913 -1.13126 D2 1.65853 -0.00048 0.00000 -0.01562 -0.01562 1.64290 D3 -3.05179 -0.00097 0.00000 -0.02221 -0.02220 -3.07398 D4 -0.27112 -0.00095 0.00000 -0.02870 -0.02869 -0.29981 D5 0.59651 0.00046 0.00000 0.00240 0.00238 0.59889 D6 -2.90602 0.00048 0.00000 -0.00409 -0.00411 -2.91013 D7 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D8 2.09590 0.00012 0.00000 0.00062 0.00055 2.09645 D9 -2.17366 0.00030 0.00000 0.00270 0.00277 -2.17089 D10 2.17367 -0.00030 0.00000 -0.00271 -0.00278 2.17088 D11 -2.01362 -0.00018 0.00000 -0.00209 -0.00223 -2.01585 D12 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D13 -2.09589 -0.00012 0.00000 -0.00063 -0.00056 -2.09646 D14 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D15 2.01363 0.00018 0.00000 0.00207 0.00221 2.01585 D16 1.12027 0.00074 0.00000 0.01096 0.01095 1.13122 D17 3.06696 0.00045 0.00000 0.00692 0.00692 3.07388 D18 -0.59046 -0.00048 0.00000 -0.00740 -0.00739 -0.59785 D19 -1.65979 0.00059 0.00000 0.01688 0.01687 -1.64293 D20 0.28689 0.00030 0.00000 0.01284 0.01284 0.29973 D21 2.91266 -0.00064 0.00000 -0.00148 -0.00148 2.91118 D22 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D23 -2.09368 0.00000 0.00000 -0.00251 -0.00250 -2.09618 D24 2.17547 -0.00013 0.00000 -0.00425 -0.00426 2.17120 D25 -2.17546 0.00013 0.00000 0.00424 0.00425 -2.17121 D26 2.01404 0.00013 0.00000 0.00174 0.00176 2.01580 D27 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D28 2.09369 0.00000 0.00000 0.00250 0.00249 2.09618 D29 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D30 -2.01403 -0.00013 0.00000 -0.00175 -0.00177 -2.01580 D31 -1.12027 -0.00074 0.00000 -0.01096 -0.01095 -1.13122 D32 1.65979 -0.00059 0.00000 -0.01688 -0.01686 1.64293 D33 0.59046 0.00048 0.00000 0.00740 0.00740 0.59786 D34 -2.91266 0.00064 0.00000 0.00149 0.00148 -2.91118 D35 -3.06696 -0.00045 0.00000 -0.00692 -0.00692 -3.07388 D36 -0.28690 -0.00030 0.00000 -0.01284 -0.01283 -0.29973 D37 1.12213 0.00050 0.00000 0.00913 0.00913 1.13126 D38 -0.59651 -0.00046 0.00000 -0.00239 -0.00238 -0.59889 D39 3.05178 0.00097 0.00000 0.02222 0.02220 3.07398 D40 -1.65853 0.00048 0.00000 0.01562 0.01563 -1.64290 D41 2.90601 -0.00048 0.00000 0.00410 0.00412 2.91013 D42 0.27112 0.00095 0.00000 0.02871 0.02870 0.29982 Item Value Threshold Converged? Maximum Force 0.003568 0.000450 NO RMS Force 0.000792 0.000300 NO Maximum Displacement 0.044206 0.001800 NO RMS Displacement 0.012599 0.001200 NO Predicted change in Energy=-2.119988D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070696 1.206517 -0.178001 2 6 0 -1.389739 -0.000111 0.414446 3 6 0 -1.070893 -1.206527 -0.177881 4 6 0 1.070880 -1.206540 -0.177879 5 6 0 1.389738 -0.000126 0.414446 6 6 0 1.070710 1.206505 -0.178002 7 1 0 -1.278105 2.123926 0.340343 8 1 0 -1.571398 -0.000044 1.475346 9 1 0 1.571398 -0.000059 1.475346 10 1 0 1.096258 1.280805 -1.249361 11 1 0 1.278129 2.123913 0.340339 12 1 0 -1.096246 1.280819 -1.249360 13 1 0 -1.278156 -2.124115 0.340185 14 1 0 -1.095520 -1.280543 -1.249268 15 1 0 1.095507 -1.280559 -1.249265 16 1 0 1.278132 -2.124128 0.340190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381569 0.000000 3 C 2.413045 1.381287 0.000000 4 C 3.226328 2.803740 2.141772 0.000000 5 C 2.803698 2.779477 2.803741 1.381287 0.000000 6 C 2.141406 2.803698 3.226327 2.413045 1.381569 7 H 1.073935 2.128260 3.376894 4.108319 3.410935 8 H 2.107142 1.076341 2.106957 3.342217 3.145447 9 H 3.342162 3.145448 3.342219 2.106957 1.076341 10 H 2.418476 3.254102 3.468636 2.708432 2.120182 11 H 2.574349 3.410936 4.108319 3.376894 2.128260 12 H 1.074236 2.120182 2.708432 3.468639 3.254103 13 H 3.377080 2.128228 1.073926 2.574549 3.410939 14 H 2.708081 2.119909 1.074223 2.417982 3.253294 15 H 3.467794 3.253295 2.417981 1.074223 2.119909 16 H 4.108371 3.410937 2.574549 1.073926 2.128228 6 7 8 9 10 6 C 0.000000 7 H 2.574349 0.000000 8 H 3.342163 2.426005 0.000000 9 H 2.107142 3.730846 3.142796 0.000000 10 H 1.074236 2.979197 4.022561 3.048016 0.000000 11 H 1.073935 2.556233 3.730849 2.426006 1.808606 12 H 2.418475 1.808606 3.048016 4.022561 2.192504 13 H 4.108371 4.248041 2.426162 3.730974 4.444995 14 H 3.467790 3.761730 3.047894 4.021892 3.371112 15 H 2.708082 4.444255 4.021891 3.047894 2.561364 16 H 3.377079 4.957854 3.730970 2.426161 3.762090 11 12 13 14 15 11 H 0.000000 12 H 2.979195 0.000000 13 H 4.957855 3.762090 0.000000 14 H 4.444252 2.561363 1.808681 0.000000 15 H 3.761731 3.371118 2.978626 2.191027 0.000000 16 H 4.248041 4.444997 2.556288 2.978629 1.808681 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070704 1.206547 0.178376 2 6 0 1.389739 -0.000084 -0.414071 3 6 0 1.070885 -1.206498 0.178256 4 6 0 -1.070887 -1.206496 0.178254 5 6 0 -1.389739 -0.000081 -0.414071 6 6 0 -1.070702 1.206548 0.178378 7 1 0 1.278118 2.123955 -0.339967 8 1 0 1.571398 -0.000017 -1.474971 9 1 0 -1.571398 -0.000012 -1.474971 10 1 0 -1.096250 1.280848 1.249737 11 1 0 -1.278115 2.123957 -0.339964 12 1 0 1.096254 1.280849 1.249735 13 1 0 1.278142 -2.124086 -0.339810 14 1 0 1.095511 -1.280514 1.249643 15 1 0 -1.095515 -1.280516 1.249641 16 1 0 -1.278145 -2.124084 -0.339814 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5343993 3.7553395 2.3786296 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7871822275 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000497 0.000000 -0.000001 Ang= 0.06 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724695. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602799650 A.U. after 12 cycles NFock= 12 Conv=0.14D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000208892 -0.000127226 0.000087179 2 6 -0.000510330 0.000020201 -0.000196183 3 6 0.000016230 0.000118391 0.000039161 4 6 -0.000016231 0.000118392 0.000039164 5 6 0.000510362 0.000020181 -0.000196179 6 6 -0.000208884 -0.000127233 0.000087170 7 1 0.000038735 -0.000000104 0.000006124 8 1 0.000242434 -0.000000253 0.000034835 9 1 -0.000242459 -0.000000247 0.000034839 10 1 -0.000025522 -0.000006304 0.000005530 11 1 -0.000038747 -0.000000105 0.000006135 12 1 0.000025525 -0.000006311 0.000005527 13 1 0.000042645 0.000006878 0.000016532 14 1 0.000005858 -0.000011578 0.000006833 15 1 -0.000005870 -0.000011545 0.000006832 16 1 -0.000042638 0.000006862 0.000016503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000510362 RMS 0.000136502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125572 RMS 0.000049018 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07578 0.00293 0.00914 0.01566 0.01609 Eigenvalues --- 0.01842 0.03066 0.03080 0.03830 0.03993 Eigenvalues --- 0.04918 0.04998 0.05480 0.05868 0.06445 Eigenvalues --- 0.06482 0.06623 0.06646 0.06962 0.07527 Eigenvalues --- 0.08384 0.08766 0.10543 0.13074 0.13195 Eigenvalues --- 0.14271 0.16306 0.22088 0.38547 0.38616 Eigenvalues --- 0.38968 0.39093 0.39278 0.39618 0.39778 Eigenvalues --- 0.39817 0.39893 0.40190 0.40271 0.48027 Eigenvalues --- 0.48526 0.583791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R1 R13 R5 1 0.57618 -0.54766 -0.14876 -0.14876 0.13797 R10 D21 D34 D5 D38 1 0.13797 -0.11839 0.11839 -0.11493 0.11493 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03699 -0.14876 -0.00011 -0.07578 2 R2 -0.60819 0.57618 0.00000 0.00293 3 R3 0.00062 -0.00170 0.00000 0.00914 4 R4 -0.00032 -0.00321 0.00000 0.01566 5 R5 -0.04909 0.13797 -0.00029 0.01609 6 R6 -0.00251 0.00028 -0.00001 0.01842 7 R7 0.50665 -0.54766 -0.00002 0.03066 8 R8 -0.00687 0.00098 0.00000 0.03080 9 R9 -0.00582 0.00351 0.00017 0.03830 10 R10 -0.04909 0.13797 0.00000 0.03993 11 R11 -0.00582 0.00351 0.00000 0.04918 12 R12 -0.00687 0.00098 0.00000 0.04998 13 R13 0.03699 -0.14876 0.00000 0.05480 14 R14 -0.00251 0.00028 -0.00005 0.05868 15 R15 -0.00032 -0.00321 0.00000 0.06445 16 R16 0.00062 -0.00170 -0.00003 0.06482 17 A1 0.13903 -0.09935 0.00000 0.06623 18 A2 -0.02245 0.03839 0.00000 0.06646 19 A3 0.00915 0.05159 -0.00012 0.06962 20 A4 -0.13187 0.00170 -0.00006 0.07527 21 A5 -0.00422 -0.10022 -0.00002 0.08384 22 A6 0.01000 0.01085 0.00003 0.08766 23 A7 -0.00599 0.00156 -0.00002 0.10543 24 A8 -0.03859 0.01680 0.00000 0.13074 25 A9 0.00134 -0.01635 0.00000 0.13195 26 A10 -0.07259 0.09582 -0.00001 0.14271 27 A11 0.03635 -0.03295 0.00000 0.16306 28 A12 0.02670 -0.05257 -0.00006 0.22088 29 A13 -0.07175 -0.01165 0.00006 0.38547 30 A14 -0.00121 0.10194 0.00000 0.38616 31 A15 0.01226 -0.00916 0.00000 0.38968 32 A16 -0.07259 0.09582 0.00000 0.39093 33 A17 -0.00121 0.10193 0.00000 0.39278 34 A18 -0.07175 -0.01165 -0.00001 0.39618 35 A19 0.02670 -0.05257 0.00000 0.39778 36 A20 0.03636 -0.03295 0.00000 0.39817 37 A21 0.01226 -0.00916 0.00000 0.39893 38 A22 -0.00599 0.00156 0.00000 0.40190 39 A23 0.00134 -0.01635 -0.00002 0.40271 40 A24 -0.03859 0.01680 0.00000 0.48027 41 A25 0.13904 -0.09935 0.00000 0.48526 42 A26 -0.00422 -0.10022 -0.00024 0.58379 43 A27 -0.13191 0.00170 0.000001000.00000 44 A28 0.00914 0.05159 0.000001000.00000 45 A29 -0.02243 0.03839 0.000001000.00000 46 A30 0.01000 0.01085 0.000001000.00000 47 D1 0.01284 0.04641 0.000001000.00000 48 D2 -0.11957 0.04930 0.000001000.00000 49 D3 0.08999 0.09586 0.000001000.00000 50 D4 -0.04241 0.09875 0.000001000.00000 51 D5 0.09373 -0.11493 0.000001000.00000 52 D6 -0.03868 -0.11204 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03127 0.00842 0.000001000.00000 55 D9 0.02470 -0.00324 0.000001000.00000 56 D10 -0.02472 0.00325 0.000001000.00000 57 D11 0.00656 0.01166 0.000001000.00000 58 D12 -0.00001 0.00000 0.000001000.00000 59 D13 -0.03127 -0.00841 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 -0.00657 -0.01165 0.000001000.00000 62 D16 -0.11963 0.05207 0.000001000.00000 63 D17 -0.24275 0.08929 0.000001000.00000 64 D18 -0.08371 -0.10887 0.000001000.00000 65 D19 0.02079 0.04254 0.000001000.00000 66 D20 -0.10233 0.07976 0.000001000.00000 67 D21 0.05671 -0.11839 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01553 0.00969 0.000001000.00000 70 D24 -0.01928 -0.00286 0.000001000.00000 71 D25 0.01929 0.00286 0.000001000.00000 72 D26 0.00375 0.01255 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01553 -0.00968 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.00375 -0.01254 0.000001000.00000 77 D31 0.11964 -0.05207 0.000001000.00000 78 D32 -0.02080 -0.04254 0.000001000.00000 79 D33 0.08371 0.10886 0.000001000.00000 80 D34 -0.05672 0.11839 0.000001000.00000 81 D35 0.24276 -0.08929 0.000001000.00000 82 D36 0.10233 -0.07976 0.000001000.00000 83 D37 -0.01285 -0.04642 0.000001000.00000 84 D38 -0.09374 0.11493 0.000001000.00000 85 D39 -0.09003 -0.09586 0.000001000.00000 86 D40 0.11958 -0.04931 0.000001000.00000 87 D41 0.03869 0.11204 0.000001000.00000 88 D42 0.04240 -0.09875 0.000001000.00000 RFO step: Lambda0=1.491582900D-07 Lambda=-6.35943286D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00171246 RMS(Int)= 0.00000399 Iteration 2 RMS(Cart)= 0.00000323 RMS(Int)= 0.00000175 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61079 -0.00013 0.00000 -0.00034 -0.00034 2.61045 R2 4.04667 -0.00013 0.00000 -0.00251 -0.00251 4.04416 R3 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R4 2.03001 -0.00001 0.00000 0.00003 0.00003 2.03004 R5 2.61025 -0.00010 0.00000 0.00026 0.00026 2.61052 R6 2.03399 -0.00001 0.00000 0.00005 0.00005 2.03404 R7 4.04736 0.00006 0.00000 -0.00368 -0.00368 4.04368 R8 2.02943 -0.00001 0.00000 0.00001 0.00001 2.02944 R9 2.02999 -0.00001 0.00000 0.00006 0.00006 2.03005 R10 2.61025 -0.00010 0.00000 0.00026 0.00026 2.61052 R11 2.02999 -0.00001 0.00000 0.00006 0.00006 2.03005 R12 2.02943 -0.00001 0.00000 0.00001 0.00001 2.02944 R13 2.61079 -0.00013 0.00000 -0.00034 -0.00034 2.61045 R14 2.03399 -0.00001 0.00000 0.00005 0.00005 2.03404 R15 2.03001 -0.00001 0.00000 0.00003 0.00003 2.03004 R16 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 A1 1.80382 0.00005 0.00000 0.00055 0.00055 1.80438 A2 2.08806 0.00000 0.00000 0.00007 0.00007 2.08813 A3 2.07441 0.00000 0.00000 0.00004 0.00004 2.07444 A4 1.76515 -0.00006 0.00000 -0.00125 -0.00125 1.76390 A5 1.59458 -0.00001 0.00000 0.00056 0.00056 1.59514 A6 2.00169 0.00001 0.00000 -0.00004 -0.00004 2.00165 A7 2.12423 -0.00005 0.00000 -0.00052 -0.00053 2.12370 A8 2.05058 0.00000 0.00000 -0.00072 -0.00073 2.04985 A9 2.05069 0.00001 0.00000 -0.00082 -0.00083 2.04986 A10 1.80373 0.00001 0.00000 0.00073 0.00073 1.80446 A11 2.08844 0.00000 0.00000 -0.00033 -0.00033 2.08812 A12 2.07439 0.00001 0.00000 -0.00009 -0.00009 2.07430 A13 1.76501 -0.00004 0.00000 -0.00128 -0.00128 1.76373 A14 1.59372 0.00000 0.00000 0.00172 0.00172 1.59545 A15 2.00186 0.00000 0.00000 -0.00015 -0.00015 2.00170 A16 1.80373 0.00001 0.00000 0.00073 0.00073 1.80446 A17 1.59372 0.00000 0.00000 0.00172 0.00172 1.59545 A18 1.76501 -0.00004 0.00000 -0.00128 -0.00128 1.76373 A19 2.07439 0.00001 0.00000 -0.00009 -0.00009 2.07430 A20 2.08844 0.00000 0.00000 -0.00033 -0.00033 2.08812 A21 2.00186 0.00000 0.00000 -0.00015 -0.00015 2.00170 A22 2.12423 -0.00005 0.00000 -0.00052 -0.00053 2.12370 A23 2.05069 0.00001 0.00000 -0.00082 -0.00083 2.04986 A24 2.05058 0.00000 0.00000 -0.00072 -0.00073 2.04985 A25 1.80382 0.00005 0.00000 0.00055 0.00055 1.80438 A26 1.59458 -0.00001 0.00000 0.00056 0.00056 1.59514 A27 1.76515 -0.00006 0.00000 -0.00125 -0.00125 1.76390 A28 2.07441 0.00000 0.00000 0.00004 0.00004 2.07444 A29 2.08806 0.00000 0.00000 0.00007 0.00007 2.08813 A30 2.00169 0.00001 0.00000 -0.00004 -0.00004 2.00165 D1 -1.13126 0.00003 0.00000 0.00110 0.00109 -1.13017 D2 1.64290 -0.00010 0.00000 -0.00542 -0.00542 1.63749 D3 -3.07398 0.00007 0.00000 0.00223 0.00223 -3.07176 D4 -0.29981 -0.00006 0.00000 -0.00429 -0.00429 -0.30410 D5 0.59889 0.00005 0.00000 0.00211 0.00210 0.60099 D6 -2.91013 -0.00008 0.00000 -0.00441 -0.00441 -2.91454 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09645 0.00001 0.00000 0.00030 0.00030 2.09675 D9 -2.17089 0.00000 0.00000 0.00023 0.00023 -2.17065 D10 2.17088 0.00000 0.00000 -0.00023 -0.00023 2.17065 D11 -2.01585 0.00000 0.00000 0.00006 0.00006 -2.01578 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.09646 -0.00001 0.00000 -0.00029 -0.00029 -2.09675 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.01585 0.00000 0.00000 -0.00006 -0.00006 2.01578 D16 1.13122 -0.00005 0.00000 -0.00101 -0.00101 1.13021 D17 3.07388 -0.00009 0.00000 -0.00224 -0.00224 3.07163 D18 -0.59785 -0.00006 0.00000 -0.00346 -0.00346 -0.60131 D19 -1.64293 0.00009 0.00000 0.00549 0.00549 -1.63744 D20 0.29973 0.00005 0.00000 0.00425 0.00425 0.30398 D21 2.91118 0.00007 0.00000 0.00303 0.00303 2.91422 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.09618 -0.00002 0.00000 -0.00052 -0.00052 -2.09671 D24 2.17120 -0.00001 0.00000 -0.00061 -0.00061 2.17060 D25 -2.17121 0.00001 0.00000 0.00061 0.00061 -2.17060 D26 2.01580 0.00000 0.00000 0.00008 0.00008 2.01588 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.09618 0.00002 0.00000 0.00053 0.00053 2.09670 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.01580 0.00000 0.00000 -0.00008 -0.00008 -2.01588 D31 -1.13122 0.00005 0.00000 0.00101 0.00101 -1.13021 D32 1.64293 -0.00009 0.00000 -0.00549 -0.00549 1.63744 D33 0.59786 0.00006 0.00000 0.00346 0.00346 0.60131 D34 -2.91118 -0.00007 0.00000 -0.00304 -0.00304 -2.91422 D35 -3.07388 0.00009 0.00000 0.00224 0.00224 -3.07163 D36 -0.29973 -0.00005 0.00000 -0.00425 -0.00425 -0.30398 D37 1.13126 -0.00003 0.00000 -0.00110 -0.00110 1.13017 D38 -0.59889 -0.00005 0.00000 -0.00211 -0.00211 -0.60099 D39 3.07398 -0.00007 0.00000 -0.00223 -0.00223 3.07176 D40 -1.64290 0.00010 0.00000 0.00542 0.00542 -1.63749 D41 2.91013 0.00008 0.00000 0.00441 0.00441 2.91454 D42 0.29982 0.00006 0.00000 0.00429 0.00429 0.30410 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.009179 0.001800 NO RMS Displacement 0.001713 0.001200 NO Predicted change in Energy=-3.105201D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070032 1.206315 -0.178121 2 6 0 -1.389777 -0.000027 0.414115 3 6 0 -1.069920 -1.206340 -0.178200 4 6 0 1.069906 -1.206352 -0.178199 5 6 0 1.389777 -0.000042 0.414115 6 6 0 1.070045 1.206303 -0.178121 7 1 0 -1.276125 2.123802 0.340604 8 1 0 -1.566541 -0.000058 1.475870 9 1 0 1.566541 -0.000075 1.475870 10 1 0 1.096198 1.280970 -1.249453 11 1 0 1.276149 2.123788 0.340603 12 1 0 -1.096184 1.280982 -1.249453 13 1 0 -1.275835 -2.123861 0.340534 14 1 0 -1.096397 -1.280892 -1.249537 15 1 0 1.096383 -1.280905 -1.249536 16 1 0 1.275811 -2.123875 0.340535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381391 0.000000 3 C 2.412655 1.381426 0.000000 4 C 3.224949 2.802873 2.139826 0.000000 5 C 2.802980 2.779554 2.802873 1.381426 0.000000 6 C 2.140076 2.802980 3.224949 2.412655 1.381391 7 H 1.073933 2.128138 3.376615 4.106452 3.409275 8 H 2.106547 1.076368 2.106585 3.337956 3.141201 9 H 3.338050 3.141201 3.337956 2.106585 1.076368 10 H 2.417825 3.253995 3.467904 2.708329 2.120057 11 H 2.572041 3.409275 4.106452 3.376615 2.128138 12 H 1.074250 2.120057 2.708329 3.467905 3.253995 13 H 3.376600 2.128161 1.073932 2.571654 3.409033 14 H 2.708288 2.120006 1.074254 2.417890 3.254132 15 H 3.468075 3.254132 2.417889 1.074254 2.120006 16 H 4.106354 3.409033 2.571654 1.073932 2.128161 6 7 8 9 10 6 C 0.000000 7 H 2.572041 0.000000 8 H 3.338050 2.425686 0.000000 9 H 2.106547 3.725645 3.133082 0.000000 10 H 1.074250 2.977677 4.019776 3.047898 0.000000 11 H 1.073933 2.552274 3.725646 2.425686 1.808592 12 H 2.417825 1.808592 3.047898 4.019776 2.192381 13 H 4.106354 4.247663 2.425704 3.725394 4.443812 14 H 3.468075 3.762020 3.047854 4.019898 3.372033 15 H 2.708289 4.444027 4.019897 3.047854 2.561875 16 H 3.376600 4.955314 3.725393 2.425704 3.762086 11 12 13 14 15 11 H 0.000000 12 H 2.977677 0.000000 13 H 4.955315 3.762086 0.000000 14 H 4.444026 2.561875 1.808623 0.000000 15 H 3.762020 3.372035 2.977636 2.192781 0.000000 16 H 4.247663 4.443813 2.551646 2.977636 1.808623 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070038 1.206330 0.178329 2 6 0 1.389777 -0.000013 -0.413907 3 6 0 1.069913 -1.206325 0.178408 4 6 0 -1.069913 -1.206325 0.178407 5 6 0 -1.389777 -0.000013 -0.413907 6 6 0 -1.070038 1.206330 0.178329 7 1 0 1.276137 2.123817 -0.340396 8 1 0 1.566541 -0.000045 -1.475662 9 1 0 -1.566541 -0.000044 -1.475662 10 1 0 -1.096190 1.280997 1.249661 11 1 0 -1.276137 2.123817 -0.340395 12 1 0 1.096191 1.280998 1.249661 13 1 0 1.275823 -2.123847 -0.340326 14 1 0 1.096390 -1.280877 1.249745 15 1 0 -1.096391 -1.280877 1.249744 16 1 0 -1.275823 -2.123846 -0.340327 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5352099 3.7589038 2.3803550 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8374550864 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000014 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724695. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802448 A.U. after 9 cycles NFock= 9 Conv=0.87D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032348 0.000033030 -0.000005629 2 6 0.000034803 0.000032007 0.000033681 3 6 0.000040054 -0.000053358 -0.000021509 4 6 -0.000040053 -0.000053361 -0.000021512 5 6 -0.000034811 0.000032003 0.000033683 6 6 0.000032348 0.000033030 -0.000005634 7 1 -0.000002231 0.000000732 -0.000000345 8 1 -0.000021396 0.000000695 -0.000000106 9 1 0.000021398 0.000000695 -0.000000106 10 1 -0.000001799 -0.000002722 0.000000480 11 1 0.000002230 0.000000730 -0.000000339 12 1 0.000001801 -0.000002727 0.000000479 13 1 -0.000019881 -0.000000822 -0.000006826 14 1 0.000009004 -0.000009557 0.000000256 15 1 -0.000009004 -0.000009552 0.000000256 16 1 0.000019883 -0.000000824 -0.000006830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053361 RMS 0.000021931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068640 RMS 0.000013483 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07652 0.00293 0.00914 0.01566 0.01681 Eigenvalues --- 0.01831 0.03031 0.03080 0.03773 0.03993 Eigenvalues --- 0.04918 0.04998 0.05480 0.05860 0.06445 Eigenvalues --- 0.06465 0.06623 0.06646 0.06944 0.07498 Eigenvalues --- 0.08399 0.08812 0.10413 0.13074 0.13195 Eigenvalues --- 0.14265 0.16306 0.22084 0.38538 0.38616 Eigenvalues --- 0.38969 0.39093 0.39278 0.39618 0.39778 Eigenvalues --- 0.39817 0.39894 0.40188 0.40270 0.48027 Eigenvalues --- 0.48526 0.585221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R5 1 0.56993 -0.55365 -0.14882 -0.14882 0.13815 R10 D41 D6 D38 D5 1 0.13815 0.11701 -0.11700 0.11380 -0.11379 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03694 -0.14882 0.00004 -0.07652 2 R2 -0.60799 0.56993 0.00000 0.00293 3 R3 0.00063 -0.00167 0.00000 0.00914 4 R4 -0.00031 -0.00318 0.00000 0.01566 5 R5 -0.04899 0.13815 0.00002 0.01681 6 R6 -0.00249 0.00020 -0.00001 0.01831 7 R7 0.50644 -0.55365 -0.00001 0.03031 8 R8 -0.00685 0.00110 0.00000 0.03080 9 R9 -0.00580 0.00362 -0.00004 0.03773 10 R10 -0.04898 0.13815 0.00000 0.03993 11 R11 -0.00580 0.00362 0.00000 0.04918 12 R12 -0.00685 0.00110 0.00000 0.04998 13 R13 0.03695 -0.14882 0.00000 0.05480 14 R14 -0.00249 0.00020 0.00000 0.05860 15 R15 -0.00030 -0.00318 0.00000 0.06445 16 R16 0.00063 -0.00167 0.00000 0.06465 17 A1 0.13892 -0.09884 0.00000 0.06623 18 A2 -0.02233 0.03872 0.00000 0.06646 19 A3 0.00910 0.05068 0.00000 0.06944 20 A4 -0.13220 0.00137 0.00000 0.07498 21 A5 -0.00404 -0.09917 0.00003 0.08399 22 A6 0.01005 0.01075 -0.00002 0.08812 23 A7 -0.00617 -0.00029 -0.00002 0.10413 24 A8 -0.03914 0.01647 0.00000 0.13074 25 A9 0.00113 -0.01616 0.00000 0.13195 26 A10 -0.07266 0.09622 0.00000 0.14265 27 A11 0.03629 -0.03369 0.00000 0.16306 28 A12 0.02683 -0.05263 0.00002 0.22084 29 A13 -0.07192 -0.00993 0.00003 0.38538 30 A14 -0.00085 0.10264 0.00000 0.38616 31 A15 0.01230 -0.01000 0.00000 0.38969 32 A16 -0.07266 0.09622 0.00000 0.39093 33 A17 -0.00085 0.10263 0.00000 0.39278 34 A18 -0.07192 -0.00993 0.00000 0.39618 35 A19 0.02682 -0.05263 0.00000 0.39778 36 A20 0.03630 -0.03369 0.00000 0.39817 37 A21 0.01230 -0.01000 0.00000 0.39894 38 A22 -0.00617 -0.00029 0.00000 0.40188 39 A23 0.00113 -0.01616 -0.00001 0.40270 40 A24 -0.03914 0.01647 0.00000 0.48027 41 A25 0.13893 -0.09884 0.00000 0.48526 42 A26 -0.00404 -0.09917 0.00010 0.58522 43 A27 -0.13224 0.00137 0.000001000.00000 44 A28 0.00910 0.05068 0.000001000.00000 45 A29 -0.02231 0.03872 0.000001000.00000 46 A30 0.01005 0.01075 0.000001000.00000 47 D1 0.01256 0.04632 0.000001000.00000 48 D2 -0.12023 0.04311 0.000001000.00000 49 D3 0.09017 0.09565 0.000001000.00000 50 D4 -0.04261 0.09243 0.000001000.00000 51 D5 0.09365 -0.11379 0.000001000.00000 52 D6 -0.03913 -0.11700 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03140 0.00765 0.000001000.00000 55 D9 0.02489 -0.00379 0.000001000.00000 56 D10 -0.02490 0.00378 0.000001000.00000 57 D11 0.00650 0.01144 0.000001000.00000 58 D12 -0.00001 -0.00001 0.000001000.00000 59 D13 -0.03141 -0.00766 0.000001000.00000 60 D14 0.00000 -0.00001 0.000001000.00000 61 D15 -0.00652 -0.01145 0.000001000.00000 62 D16 -0.11934 0.05213 0.000001000.00000 63 D17 -0.24268 0.09135 0.000001000.00000 64 D18 -0.08384 -0.10988 0.000001000.00000 65 D19 0.02165 0.04869 0.000001000.00000 66 D20 -0.10169 0.08791 0.000001000.00000 67 D21 0.05715 -0.11332 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01558 0.00905 0.000001000.00000 70 D24 -0.01934 -0.00291 0.000001000.00000 71 D25 0.01934 0.00291 0.000001000.00000 72 D26 0.00377 0.01196 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01558 -0.00906 0.000001000.00000 75 D29 0.00000 -0.00001 0.000001000.00000 76 D30 -0.00376 -0.01197 0.000001000.00000 77 D31 0.11934 -0.05212 0.000001000.00000 78 D32 -0.02166 -0.04868 0.000001000.00000 79 D33 0.08384 0.10988 0.000001000.00000 80 D34 -0.05716 0.11332 0.000001000.00000 81 D35 0.24269 -0.09134 0.000001000.00000 82 D36 0.10168 -0.08791 0.000001000.00000 83 D37 -0.01256 -0.04632 0.000001000.00000 84 D38 -0.09366 0.11380 0.000001000.00000 85 D39 -0.09020 -0.09564 0.000001000.00000 86 D40 0.12024 -0.04310 0.000001000.00000 87 D41 0.03914 0.11701 0.000001000.00000 88 D42 0.04260 -0.09243 0.000001000.00000 RFO step: Lambda0=1.657521834D-08 Lambda=-1.03245365D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021979 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61045 0.00003 0.00000 0.00009 0.00009 2.61054 R2 4.04416 0.00002 0.00000 -0.00013 -0.00013 4.04403 R3 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R4 2.03004 0.00000 0.00000 0.00000 0.00000 2.03003 R5 2.61052 0.00007 0.00000 0.00004 0.00004 2.61056 R6 2.03404 0.00000 0.00000 0.00000 0.00000 2.03404 R7 4.04368 -0.00003 0.00000 0.00031 0.00031 4.04400 R8 2.02944 0.00000 0.00000 0.00001 0.00001 2.02944 R9 2.03005 0.00000 0.00000 -0.00001 -0.00001 2.03003 R10 2.61052 0.00007 0.00000 0.00004 0.00004 2.61056 R11 2.03005 0.00000 0.00000 -0.00001 -0.00001 2.03003 R12 2.02944 0.00000 0.00000 0.00001 0.00001 2.02944 R13 2.61045 0.00003 0.00000 0.00009 0.00009 2.61054 R14 2.03404 0.00000 0.00000 0.00000 0.00000 2.03404 R15 2.03004 0.00000 0.00000 0.00000 0.00000 2.03003 R16 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 A1 1.80438 -0.00001 0.00000 0.00003 0.00003 1.80441 A2 2.08813 0.00000 0.00000 -0.00003 -0.00003 2.08810 A3 2.07444 0.00000 0.00000 -0.00006 -0.00006 2.07439 A4 1.76390 0.00001 0.00000 0.00015 0.00015 1.76406 A5 1.59514 0.00000 0.00000 -0.00003 -0.00003 1.59512 A6 2.00165 0.00000 0.00000 0.00000 0.00000 2.00166 A7 2.12370 0.00002 0.00000 0.00009 0.00009 2.12379 A8 2.04985 -0.00001 0.00000 0.00004 0.00004 2.04990 A9 2.04986 -0.00001 0.00000 0.00003 0.00003 2.04989 A10 1.80446 0.00000 0.00000 -0.00005 -0.00005 1.80441 A11 2.08812 -0.00001 0.00000 -0.00002 -0.00002 2.08810 A12 2.07430 0.00001 0.00000 0.00008 0.00008 2.07439 A13 1.76373 0.00002 0.00000 0.00034 0.00034 1.76407 A14 1.59545 -0.00001 0.00000 -0.00032 -0.00032 1.59513 A15 2.00170 0.00000 0.00000 -0.00005 -0.00005 2.00165 A16 1.80446 0.00000 0.00000 -0.00005 -0.00005 1.80441 A17 1.59545 -0.00001 0.00000 -0.00032 -0.00032 1.59513 A18 1.76373 0.00002 0.00000 0.00034 0.00034 1.76407 A19 2.07430 0.00001 0.00000 0.00008 0.00008 2.07439 A20 2.08812 -0.00001 0.00000 -0.00002 -0.00002 2.08810 A21 2.00170 0.00000 0.00000 -0.00005 -0.00005 2.00165 A22 2.12370 0.00002 0.00000 0.00009 0.00009 2.12379 A23 2.04986 -0.00001 0.00000 0.00003 0.00003 2.04989 A24 2.04985 -0.00001 0.00000 0.00004 0.00004 2.04990 A25 1.80438 -0.00001 0.00000 0.00003 0.00003 1.80441 A26 1.59514 0.00000 0.00000 -0.00003 -0.00003 1.59512 A27 1.76390 0.00001 0.00000 0.00015 0.00015 1.76406 A28 2.07444 0.00000 0.00000 -0.00006 -0.00006 2.07439 A29 2.08813 0.00000 0.00000 -0.00003 -0.00003 2.08810 A30 2.00165 0.00000 0.00000 0.00000 0.00000 2.00166 D1 -1.13017 0.00000 0.00000 0.00001 0.00001 -1.13016 D2 1.63749 0.00001 0.00000 0.00051 0.00051 1.63799 D3 -3.07176 0.00000 0.00000 -0.00019 -0.00019 -3.07195 D4 -0.30410 0.00001 0.00000 0.00030 0.00030 -0.30380 D5 0.60099 -0.00001 0.00000 -0.00002 -0.00002 0.60097 D6 -2.91454 0.00001 0.00000 0.00047 0.00047 -2.91406 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09675 0.00000 0.00000 -0.00006 -0.00006 2.09668 D9 -2.17065 0.00000 0.00000 -0.00005 -0.00005 -2.17070 D10 2.17065 0.00000 0.00000 0.00005 0.00005 2.17070 D11 -2.01578 0.00000 0.00000 -0.00002 -0.00002 -2.01580 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.09675 0.00000 0.00000 0.00006 0.00006 -2.09669 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.01578 0.00000 0.00000 0.00002 0.00002 2.01580 D16 1.13021 0.00000 0.00000 -0.00005 -0.00005 1.13016 D17 3.07163 0.00002 0.00000 0.00033 0.00033 3.07196 D18 -0.60131 0.00001 0.00000 0.00033 0.00033 -0.60099 D19 -1.63744 -0.00001 0.00000 -0.00055 -0.00055 -1.63799 D20 0.30398 0.00000 0.00000 -0.00017 -0.00017 0.30381 D21 2.91422 0.00000 0.00000 -0.00017 -0.00017 2.91405 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.09671 0.00000 0.00000 0.00001 0.00001 -2.09669 D24 2.17060 0.00000 0.00000 0.00010 0.00010 2.17070 D25 -2.17060 0.00000 0.00000 -0.00010 -0.00010 -2.17070 D26 2.01588 0.00000 0.00000 -0.00009 -0.00009 2.01579 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.09670 0.00000 0.00000 -0.00001 -0.00001 2.09669 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.01588 0.00000 0.00000 0.00009 0.00009 -2.01580 D31 -1.13021 0.00000 0.00000 0.00005 0.00005 -1.13016 D32 1.63744 0.00001 0.00000 0.00055 0.00055 1.63799 D33 0.60131 -0.00001 0.00000 -0.00033 -0.00033 0.60099 D34 -2.91422 0.00000 0.00000 0.00017 0.00017 -2.91405 D35 -3.07163 -0.00002 0.00000 -0.00033 -0.00033 -3.07196 D36 -0.30398 0.00000 0.00000 0.00017 0.00017 -0.30381 D37 1.13017 0.00000 0.00000 -0.00001 -0.00001 1.13016 D38 -0.60099 0.00001 0.00000 0.00002 0.00002 -0.60097 D39 3.07176 0.00000 0.00000 0.00019 0.00019 3.07195 D40 -1.63749 -0.00001 0.00000 -0.00051 -0.00051 -1.63799 D41 2.91454 -0.00001 0.00000 -0.00047 -0.00047 2.91406 D42 0.30410 -0.00001 0.00000 -0.00030 -0.00030 0.30380 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000973 0.001800 YES RMS Displacement 0.000220 0.001200 YES Predicted change in Energy=-4.333506D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 1.3335 1.5042 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1401 3.3637 1.5481 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3814 1.5042 1.3335 -DE/DX = 0.0001 ! ! R6 R(2,8) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1398 1.5481 3.3637 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0743 1.098 1.0885 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3814 1.5042 1.3335 -DE/DX = 0.0001 ! ! R11 R(4,15) 1.0743 1.098 1.0885 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3814 1.3335 1.5042 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3831 60.9958 100.0 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6411 121.8768 112.9159 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8569 121.6495 113.0331 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0643 98.0436 111.416 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.395 112.0056 112.9203 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6862 116.4731 106.6598 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6792 125.286 125.286 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4478 118.9886 115.7208 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4484 115.7208 118.9886 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3881 100.0 60.9958 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6404 112.9159 121.8768 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8489 113.0331 121.6495 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.054 111.416 98.0436 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.4123 112.9203 112.0056 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6891 106.6598 116.4731 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3881 100.0 60.9951 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.4123 112.9202 112.0042 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.054 111.416 98.0515 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8489 113.033 121.6496 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6404 112.9162 121.8764 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6891 106.6597 116.4733 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6792 125.2861 125.2861 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4484 115.7208 118.9887 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4478 118.9887 115.7208 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3831 60.9951 100.0 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.395 112.0042 112.9202 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0643 98.0515 111.416 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8569 121.6496 113.033 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6411 121.8764 112.9162 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6862 116.4733 106.6597 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -64.7539 -98.5748 118.5801 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 93.8211 80.6142 -60.6326 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -175.9987 -179.5787 -122.925 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -17.4237 -0.3896 57.8624 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) 34.4344 0.7219 -1.7302 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) -166.9907 179.9109 179.0572 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 0.0001 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 120.1348 115.0282 -120.3918 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -124.3693 -122.1003 119.5956 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 124.3692 122.1053 -119.5953 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) -115.4959 -122.8665 120.0129 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 0.0049 0.0003 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) -120.1349 -115.0274 120.392 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 0.0008 0.0001 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) 115.4959 122.8722 -120.0124 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 64.7565 118.5801 -98.5748 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) 175.9916 -122.925 -179.5787 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) -34.4528 -1.7302 0.7219 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) -93.8184 -60.6326 80.6142 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) 17.4168 57.8624 -0.3896 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) 166.9724 179.0572 179.9109 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 0.0 0.0001 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) -120.1324 -120.3918 115.0282 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) 124.3661 119.5956 -122.1003 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) -124.3661 -119.5953 122.1053 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) 115.5015 120.0129 -122.8665 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 0.0003 0.0049 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) 120.1323 120.392 -115.0274 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 0.0002 0.0008 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) -115.5016 -120.0124 122.8722 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) -64.7564 -118.581 98.5753 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) 93.8184 60.6357 -80.618 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) 34.4528 1.7292 -0.7192 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) -166.9724 -179.0541 -179.9125 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) -175.9916 122.924 179.5896 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) -17.4168 -57.8593 0.3963 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) 64.7539 98.5753 -118.581 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) -34.4343 -0.7192 1.7292 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) 175.9987 179.5896 122.924 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) -93.821 -80.618 60.6357 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) 166.9907 -179.9125 -179.0541 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) 17.4237 0.3964 -57.8593 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070032 1.206315 -0.178121 2 6 0 -1.389777 -0.000027 0.414115 3 6 0 -1.069920 -1.206340 -0.178200 4 6 0 1.069906 -1.206352 -0.178199 5 6 0 1.389777 -0.000042 0.414115 6 6 0 1.070045 1.206303 -0.178121 7 1 0 -1.276125 2.123802 0.340604 8 1 0 -1.566541 -0.000058 1.475870 9 1 0 1.566541 -0.000075 1.475870 10 1 0 1.096198 1.280970 -1.249453 11 1 0 1.276149 2.123788 0.340603 12 1 0 -1.096184 1.280982 -1.249453 13 1 0 -1.275835 -2.123861 0.340534 14 1 0 -1.096397 -1.280892 -1.249537 15 1 0 1.096383 -1.280905 -1.249536 16 1 0 1.275811 -2.123875 0.340535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381391 0.000000 3 C 2.412655 1.381426 0.000000 4 C 3.224949 2.802873 2.139826 0.000000 5 C 2.802980 2.779554 2.802873 1.381426 0.000000 6 C 2.140076 2.802980 3.224949 2.412655 1.381391 7 H 1.073933 2.128138 3.376615 4.106452 3.409275 8 H 2.106547 1.076368 2.106585 3.337956 3.141201 9 H 3.338050 3.141201 3.337956 2.106585 1.076368 10 H 2.417825 3.253995 3.467904 2.708329 2.120057 11 H 2.572041 3.409275 4.106452 3.376615 2.128138 12 H 1.074250 2.120057 2.708329 3.467905 3.253995 13 H 3.376600 2.128161 1.073932 2.571654 3.409033 14 H 2.708288 2.120006 1.074254 2.417890 3.254132 15 H 3.468075 3.254132 2.417889 1.074254 2.120006 16 H 4.106354 3.409033 2.571654 1.073932 2.128161 6 7 8 9 10 6 C 0.000000 7 H 2.572041 0.000000 8 H 3.338050 2.425686 0.000000 9 H 2.106547 3.725645 3.133082 0.000000 10 H 1.074250 2.977677 4.019776 3.047898 0.000000 11 H 1.073933 2.552274 3.725646 2.425686 1.808592 12 H 2.417825 1.808592 3.047898 4.019776 2.192381 13 H 4.106354 4.247663 2.425704 3.725394 4.443812 14 H 3.468075 3.762020 3.047854 4.019898 3.372033 15 H 2.708289 4.444027 4.019897 3.047854 2.561875 16 H 3.376600 4.955314 3.725393 2.425704 3.762086 11 12 13 14 15 11 H 0.000000 12 H 2.977677 0.000000 13 H 4.955315 3.762086 0.000000 14 H 4.444026 2.561875 1.808623 0.000000 15 H 3.762020 3.372035 2.977636 2.192781 0.000000 16 H 4.247663 4.443813 2.551646 2.977636 1.808623 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070038 1.206330 0.178329 2 6 0 1.389777 -0.000013 -0.413907 3 6 0 1.069913 -1.206325 0.178408 4 6 0 -1.069913 -1.206325 0.178407 5 6 0 -1.389777 -0.000013 -0.413907 6 6 0 -1.070038 1.206330 0.178329 7 1 0 1.276137 2.123817 -0.340396 8 1 0 1.566541 -0.000045 -1.475662 9 1 0 -1.566541 -0.000044 -1.475662 10 1 0 -1.096190 1.280997 1.249661 11 1 0 -1.276137 2.123817 -0.340395 12 1 0 1.096191 1.280998 1.249661 13 1 0 1.275823 -2.123847 -0.340326 14 1 0 1.096390 -1.280877 1.249745 15 1 0 -1.096391 -1.280877 1.249744 16 1 0 -1.275823 -2.123846 -0.340327 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5352099 3.7589038 2.3803550 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15178 Alpha occ. eigenvalues -- -11.15088 -1.09241 -1.03912 -0.94468 -0.87854 Alpha occ. eigenvalues -- -0.77584 -0.72506 -0.66474 -0.62740 -0.61203 Alpha occ. eigenvalues -- -0.56349 -0.54066 -0.52287 -0.50444 -0.48523 Alpha occ. eigenvalues -- -0.47661 -0.31348 -0.29216 Alpha virt. eigenvalues -- 0.14563 0.17069 0.26437 0.28740 0.30577 Alpha virt. eigenvalues -- 0.31837 0.34069 0.35698 0.37637 0.38686 Alpha virt. eigenvalues -- 0.38925 0.42534 0.43031 0.48104 0.53553 Alpha virt. eigenvalues -- 0.59316 0.63306 0.84107 0.87173 0.96816 Alpha virt. eigenvalues -- 0.96901 0.98631 1.00485 1.01013 1.07040 Alpha virt. eigenvalues -- 1.08307 1.09474 1.12985 1.16184 1.18647 Alpha virt. eigenvalues -- 1.25695 1.25782 1.31748 1.32583 1.32652 Alpha virt. eigenvalues -- 1.36835 1.37294 1.37357 1.40833 1.41336 Alpha virt. eigenvalues -- 1.43862 1.46674 1.47397 1.61230 1.78587 Alpha virt. eigenvalues -- 1.84853 1.86663 1.97390 2.11072 2.63473 Alpha virt. eigenvalues -- 2.69586 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342142 0.439299 -0.105842 -0.020025 -0.032987 0.081116 2 C 0.439299 5.281999 0.439152 -0.033007 -0.086043 -0.032987 3 C -0.105842 0.439152 5.342203 0.081271 -0.033007 -0.020025 4 C -0.020025 -0.033007 0.081271 5.342203 0.439152 -0.105842 5 C -0.032987 -0.086043 -0.033007 0.439152 5.281999 0.439299 6 C 0.081116 -0.032987 -0.020025 -0.105842 0.439299 5.342142 7 H 0.392461 -0.044229 0.003248 0.000121 0.000417 -0.009495 8 H -0.043481 0.407762 -0.043480 0.000476 -0.000293 0.000474 9 H 0.000474 -0.000293 0.000476 -0.043480 0.407762 -0.043481 10 H -0.016274 -0.000075 0.000333 0.000909 -0.054302 0.395186 11 H -0.009495 0.000417 0.000121 0.003248 -0.044229 0.392461 12 H 0.395186 -0.054302 0.000909 0.000333 -0.000075 -0.016273 13 H 0.003248 -0.044228 0.392458 -0.009513 0.000417 0.000121 14 H 0.000907 -0.054309 0.395182 -0.016273 -0.000075 0.000333 15 H 0.000333 -0.000075 -0.016273 0.395182 -0.054309 0.000907 16 H 0.000121 0.000417 -0.009513 0.392458 -0.044228 0.003248 7 8 9 10 11 12 1 C 0.392461 -0.043481 0.000474 -0.016274 -0.009495 0.395186 2 C -0.044229 0.407762 -0.000293 -0.000075 0.000417 -0.054302 3 C 0.003248 -0.043480 0.000476 0.000333 0.000121 0.000909 4 C 0.000121 0.000476 -0.043480 0.000909 0.003248 0.000333 5 C 0.000417 -0.000293 0.407762 -0.054302 -0.044229 -0.000075 6 C -0.009495 0.000474 -0.043481 0.395186 0.392461 -0.016273 7 H 0.468338 -0.002371 -0.000007 0.000226 -0.000080 -0.023485 8 H -0.002371 0.469777 0.000042 -0.000006 -0.000007 0.002374 9 H -0.000007 0.000042 0.469777 0.002374 -0.002371 -0.000006 10 H 0.000226 -0.000006 0.002374 0.477430 -0.023485 -0.001573 11 H -0.000080 -0.000007 -0.002371 -0.023485 0.468338 0.000226 12 H -0.023485 0.002374 -0.000006 -0.001573 0.000226 0.477430 13 H -0.000059 -0.002370 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002375 -0.000006 -0.000069 -0.000004 0.001746 15 H -0.000004 -0.000006 0.002375 0.001746 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002370 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003248 0.000907 0.000333 0.000121 2 C -0.044228 -0.054309 -0.000075 0.000417 3 C 0.392458 0.395182 -0.016273 -0.009513 4 C -0.009513 -0.016273 0.395182 0.392458 5 C 0.000417 -0.000075 -0.054309 -0.044228 6 C 0.000121 0.000333 0.000907 0.003248 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002370 0.002375 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002375 -0.002370 10 H -0.000004 -0.000069 0.001746 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001746 -0.000069 -0.000004 13 H 0.468338 -0.023479 0.000226 -0.000081 14 H -0.023479 0.477423 -0.001573 0.000226 15 H 0.000226 -0.001573 0.477423 -0.023479 16 H -0.000081 0.000226 -0.023479 0.468338 Mulliken charges: 1 1 C -0.427181 2 C -0.219497 3 C -0.427212 4 C -0.427212 5 C -0.219497 6 C -0.427181 7 H 0.214949 8 H 0.208741 9 H 0.208741 10 H 0.217614 11 H 0.214949 12 H 0.217614 13 H 0.214961 14 H 0.217624 15 H 0.217624 16 H 0.214961 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005383 2 C -0.010755 3 C 0.005373 4 C 0.005373 5 C -0.010755 6 C 0.005383 Electronic spatial extent (au): = 587.7660 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.1583 Tot= 0.1583 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8261 YY= -35.7151 ZZ= -36.1426 XY= 0.0000 XZ= 0.0000 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9315 YY= 3.1795 ZZ= 2.7520 XY= 0.0000 XZ= 0.0000 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0009 ZZZ= 1.4121 XYY= 0.0000 XXY= 0.0006 XXZ= -2.2408 XZZ= 0.0000 YZZ= 0.0001 YYZ= -1.4220 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1691 YYYY= -307.7524 ZZZZ= -89.1432 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0056 ZZZX= 0.0000 ZZZY= 0.0037 XXYY= -116.4739 XXZZ= -75.9984 YYZZ= -68.2275 XXYZ= -0.0010 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288374550864D+02 E-N=-9.960207829259D+02 KE= 2.312140858346D+02 1\1\GINC-CX1-15-34-1\FTS\RHF\3-21G\C6H10\SCAN-USER-1\01-Nov-2013\0\\# opt=(calcfc,qst3) freq hf/3-21g geom=connectivity\\Title Card Required \\0,1\C,-1.0700315206,1.2063147408,-0.1781206557\C,-1.3897770703,-0.00 00268858,0.4141148936\C,-1.0699195554,-1.2063402981,-0.1782000344\C,1. 0699061405,-1.206352341,-0.1781994661\C,1.3897770519,-0.0000422612,0.4 141150436\C,1.0700449677,1.2063026822,-0.1781209935\H,-1.2761250097,2. 1238023966,0.3406035822\H,-1.5665412935,-0.00005757,1.4758698349\H,1.5 665411472,-0.0000745082,1.4758700056\H,1.0961975671,1.2809695071,-1.24 94534813\H,1.2761488386,2.1237883135,0.3406026942\H,-1.096183526,1.280 982449,-1.2494530935\H,-1.2758347806,-2.1238607857,0.3405335333\H,-1.0 963972469,-1.2808923295,-1.2495365641\H,1.0963834235,-1.2809052296,-1. 2495359435\H,1.2758108664,-2.1238748802,0.3405346447\\Version=ES64L-G0 9RevD.01\State=1-A\HF=-231.6028024\RMSD=8.734e-09\RMSF=2.193e-05\Dipol e=0.,-0.0000209,-0.0622975\Quadrupole=-4.409937,2.3638935,2.0460434,0. 0000383,-0.0000004,-0.0004781\PG=C01 [X(C6H10)]\\@ ALMOST ALL THE CHEMICAL PROCESSES WHICH OCCUR IN NATURE, WHETHER IN ANIMAL OR VEGETABLE ORGANISMS, OR IN THE NON-LIVING SURFACE OF THE EARTH ... TAKE PLACE BETWEEN SUBSTANCES IN SOLUTION -- W. OSTWALD, 1890 Job cpu time: 0 days 0 hours 1 minutes 27.7 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 1 15:15:44 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.0700315206,1.2063147408,-0.1781206557 C,0,-1.3897770703,-0.0000268858,0.4141148936 C,0,-1.0699195554,-1.2063402981,-0.1782000344 C,0,1.0699061405,-1.206352341,-0.1781994661 C,0,1.3897770519,-0.0000422612,0.4141150436 C,0,1.0700449677,1.2063026822,-0.1781209935 H,0,-1.2761250097,2.1238023966,0.3406035822 H,0,-1.5665412935,-0.00005757,1.4758698349 H,0,1.5665411472,-0.0000745082,1.4758700056 H,0,1.0961975671,1.2809695071,-1.2494534813 H,0,1.2761488386,2.1237883135,0.3406026942 H,0,-1.096183526,1.280982449,-1.2494530935 H,0,-1.2758347806,-2.1238607857,0.3405335333 H,0,-1.0963972469,-1.2808923295,-1.2495365641 H,0,1.0963834235,-1.2809052296,-1.2495359435 H,0,1.2758108664,-2.1238748802,0.3405346447 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1401 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3814 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1398 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0743 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3814 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3814 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3831 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6411 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8569 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0643 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.395 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6862 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6792 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4478 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4484 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3881 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6404 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8489 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.054 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.4123 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6891 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3881 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.4123 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.054 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8489 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6404 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6891 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6792 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4484 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4478 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3831 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.395 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0643 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8569 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6411 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6862 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -64.7539 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 93.8211 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -175.9987 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -17.4237 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) 34.4344 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) -166.9907 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) 120.1348 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -124.3693 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) 124.3692 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) -115.4959 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) -120.1349 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) 115.4959 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 64.7565 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) 175.9916 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) -34.4528 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) -93.8184 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) 17.4168 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) 166.9724 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) -120.1324 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) 124.3661 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) -124.3661 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) 115.5015 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) 120.1323 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) -115.5016 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) -64.7564 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) 93.8184 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) 34.4528 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) -166.9724 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) -175.9916 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) -17.4168 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) 64.7539 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) -34.4343 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) 175.9987 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) -93.821 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) 166.9907 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) 17.4237 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070032 1.206315 -0.178121 2 6 0 -1.389777 -0.000027 0.414115 3 6 0 -1.069920 -1.206340 -0.178200 4 6 0 1.069906 -1.206352 -0.178199 5 6 0 1.389777 -0.000042 0.414115 6 6 0 1.070045 1.206303 -0.178121 7 1 0 -1.276125 2.123802 0.340604 8 1 0 -1.566541 -0.000058 1.475870 9 1 0 1.566541 -0.000075 1.475870 10 1 0 1.096198 1.280970 -1.249453 11 1 0 1.276149 2.123788 0.340603 12 1 0 -1.096184 1.280982 -1.249453 13 1 0 -1.275835 -2.123861 0.340534 14 1 0 -1.096397 -1.280892 -1.249537 15 1 0 1.096383 -1.280905 -1.249536 16 1 0 1.275811 -2.123875 0.340535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381391 0.000000 3 C 2.412655 1.381426 0.000000 4 C 3.224949 2.802873 2.139826 0.000000 5 C 2.802980 2.779554 2.802873 1.381426 0.000000 6 C 2.140076 2.802980 3.224949 2.412655 1.381391 7 H 1.073933 2.128138 3.376615 4.106452 3.409275 8 H 2.106547 1.076368 2.106585 3.337956 3.141201 9 H 3.338050 3.141201 3.337956 2.106585 1.076368 10 H 2.417825 3.253995 3.467904 2.708329 2.120057 11 H 2.572041 3.409275 4.106452 3.376615 2.128138 12 H 1.074250 2.120057 2.708329 3.467905 3.253995 13 H 3.376600 2.128161 1.073932 2.571654 3.409033 14 H 2.708288 2.120006 1.074254 2.417890 3.254132 15 H 3.468075 3.254132 2.417889 1.074254 2.120006 16 H 4.106354 3.409033 2.571654 1.073932 2.128161 6 7 8 9 10 6 C 0.000000 7 H 2.572041 0.000000 8 H 3.338050 2.425686 0.000000 9 H 2.106547 3.725645 3.133082 0.000000 10 H 1.074250 2.977677 4.019776 3.047898 0.000000 11 H 1.073933 2.552274 3.725646 2.425686 1.808592 12 H 2.417825 1.808592 3.047898 4.019776 2.192381 13 H 4.106354 4.247663 2.425704 3.725394 4.443812 14 H 3.468075 3.762020 3.047854 4.019898 3.372033 15 H 2.708289 4.444027 4.019897 3.047854 2.561875 16 H 3.376600 4.955314 3.725393 2.425704 3.762086 11 12 13 14 15 11 H 0.000000 12 H 2.977677 0.000000 13 H 4.955315 3.762086 0.000000 14 H 4.444026 2.561875 1.808623 0.000000 15 H 3.762020 3.372035 2.977636 2.192781 0.000000 16 H 4.247663 4.443813 2.551646 2.977636 1.808623 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070038 1.206330 0.178329 2 6 0 1.389777 -0.000013 -0.413907 3 6 0 1.069913 -1.206325 0.178408 4 6 0 -1.069913 -1.206325 0.178407 5 6 0 -1.389777 -0.000013 -0.413907 6 6 0 -1.070038 1.206330 0.178329 7 1 0 1.276137 2.123817 -0.340396 8 1 0 1.566541 -0.000045 -1.475662 9 1 0 -1.566541 -0.000044 -1.475662 10 1 0 -1.096190 1.280997 1.249661 11 1 0 -1.276137 2.123817 -0.340395 12 1 0 1.096191 1.280998 1.249661 13 1 0 1.275823 -2.123847 -0.340326 14 1 0 1.096390 -1.280877 1.249745 15 1 0 -1.096391 -1.280877 1.249744 16 1 0 -1.275823 -2.123846 -0.340327 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5352099 3.7589038 2.3803550 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8374550864 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724695. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802448 A.U. after 1 cycles NFock= 1 Conv=0.14D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700475. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D+01 4.04D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.23D-03 6.13D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.97D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.64D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.96D-11 2.62D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 9.97D-13 3.18D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 1.29D-13 1.09D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 31 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.63D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700843. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-02 9.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.30D-03 1.52D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-05 1.44D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-07 9.93D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 6.59D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-12 4.62D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-14 2.66D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 297 with 51 vectors. Isotropic polarizability for W= 0.000000 62.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15178 Alpha occ. eigenvalues -- -11.15088 -1.09241 -1.03912 -0.94468 -0.87854 Alpha occ. eigenvalues -- -0.77584 -0.72506 -0.66474 -0.62740 -0.61203 Alpha occ. eigenvalues -- -0.56349 -0.54066 -0.52287 -0.50444 -0.48523 Alpha occ. eigenvalues -- -0.47661 -0.31348 -0.29216 Alpha virt. eigenvalues -- 0.14563 0.17069 0.26437 0.28740 0.30577 Alpha virt. eigenvalues -- 0.31837 0.34069 0.35698 0.37637 0.38686 Alpha virt. eigenvalues -- 0.38925 0.42534 0.43031 0.48104 0.53553 Alpha virt. eigenvalues -- 0.59316 0.63306 0.84107 0.87173 0.96816 Alpha virt. eigenvalues -- 0.96901 0.98631 1.00485 1.01013 1.07040 Alpha virt. eigenvalues -- 1.08307 1.09474 1.12985 1.16184 1.18647 Alpha virt. eigenvalues -- 1.25695 1.25782 1.31748 1.32583 1.32652 Alpha virt. eigenvalues -- 1.36835 1.37294 1.37357 1.40833 1.41336 Alpha virt. eigenvalues -- 1.43862 1.46674 1.47397 1.61230 1.78587 Alpha virt. eigenvalues -- 1.84853 1.86663 1.97390 2.11072 2.63473 Alpha virt. eigenvalues -- 2.69586 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342142 0.439299 -0.105842 -0.020025 -0.032987 0.081116 2 C 0.439299 5.281999 0.439152 -0.033007 -0.086043 -0.032987 3 C -0.105842 0.439152 5.342203 0.081271 -0.033007 -0.020025 4 C -0.020025 -0.033007 0.081271 5.342203 0.439152 -0.105842 5 C -0.032987 -0.086043 -0.033007 0.439152 5.281999 0.439299 6 C 0.081116 -0.032987 -0.020025 -0.105842 0.439299 5.342142 7 H 0.392461 -0.044229 0.003248 0.000121 0.000417 -0.009495 8 H -0.043481 0.407762 -0.043480 0.000476 -0.000293 0.000474 9 H 0.000474 -0.000293 0.000476 -0.043480 0.407762 -0.043481 10 H -0.016274 -0.000075 0.000333 0.000909 -0.054302 0.395186 11 H -0.009495 0.000417 0.000121 0.003248 -0.044229 0.392461 12 H 0.395186 -0.054302 0.000909 0.000333 -0.000075 -0.016274 13 H 0.003248 -0.044228 0.392458 -0.009513 0.000417 0.000121 14 H 0.000907 -0.054309 0.395182 -0.016273 -0.000075 0.000333 15 H 0.000333 -0.000075 -0.016273 0.395182 -0.054309 0.000907 16 H 0.000121 0.000417 -0.009513 0.392458 -0.044228 0.003248 7 8 9 10 11 12 1 C 0.392461 -0.043481 0.000474 -0.016274 -0.009495 0.395186 2 C -0.044229 0.407762 -0.000293 -0.000075 0.000417 -0.054302 3 C 0.003248 -0.043480 0.000476 0.000333 0.000121 0.000909 4 C 0.000121 0.000476 -0.043480 0.000909 0.003248 0.000333 5 C 0.000417 -0.000293 0.407762 -0.054302 -0.044229 -0.000075 6 C -0.009495 0.000474 -0.043481 0.395186 0.392461 -0.016274 7 H 0.468338 -0.002371 -0.000007 0.000226 -0.000080 -0.023485 8 H -0.002371 0.469777 0.000042 -0.000006 -0.000007 0.002374 9 H -0.000007 0.000042 0.469777 0.002374 -0.002371 -0.000006 10 H 0.000226 -0.000006 0.002374 0.477430 -0.023485 -0.001573 11 H -0.000080 -0.000007 -0.002371 -0.023485 0.468338 0.000226 12 H -0.023485 0.002374 -0.000006 -0.001573 0.000226 0.477430 13 H -0.000059 -0.002370 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002375 -0.000006 -0.000069 -0.000004 0.001746 15 H -0.000004 -0.000006 0.002375 0.001746 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002370 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003248 0.000907 0.000333 0.000121 2 C -0.044228 -0.054309 -0.000075 0.000417 3 C 0.392458 0.395182 -0.016273 -0.009513 4 C -0.009513 -0.016273 0.395182 0.392458 5 C 0.000417 -0.000075 -0.054309 -0.044228 6 C 0.000121 0.000333 0.000907 0.003248 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002370 0.002375 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002375 -0.002370 10 H -0.000004 -0.000069 0.001746 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001746 -0.000069 -0.000004 13 H 0.468338 -0.023479 0.000226 -0.000081 14 H -0.023479 0.477423 -0.001573 0.000226 15 H 0.000226 -0.001573 0.477423 -0.023479 16 H -0.000081 0.000226 -0.023479 0.468338 Mulliken charges: 1 1 C -0.427181 2 C -0.219497 3 C -0.427212 4 C -0.427212 5 C -0.219497 6 C -0.427181 7 H 0.214949 8 H 0.208741 9 H 0.208741 10 H 0.217614 11 H 0.214949 12 H 0.217614 13 H 0.214961 14 H 0.217624 15 H 0.217624 16 H 0.214961 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005383 2 C -0.010755 3 C 0.005373 4 C 0.005373 5 C -0.010755 6 C 0.005383 APT charges: 1 1 C 0.064371 2 C -0.168904 3 C 0.064411 4 C 0.064411 5 C -0.168904 6 C 0.064371 7 H 0.004934 8 H 0.022897 9 H 0.022897 10 H 0.003703 11 H 0.004934 12 H 0.003703 13 H 0.004911 14 H 0.003677 15 H 0.003677 16 H 0.004911 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.073008 2 C -0.146007 3 C 0.072999 4 C 0.072999 5 C -0.146007 6 C 0.073008 Electronic spatial extent (au): = 587.7660 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.1583 Tot= 0.1583 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8261 YY= -35.7151 ZZ= -36.1426 XY= 0.0000 XZ= 0.0000 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9315 YY= 3.1795 ZZ= 2.7520 XY= 0.0000 XZ= 0.0000 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0009 ZZZ= 1.4121 XYY= 0.0000 XXY= 0.0006 XXZ= -2.2408 XZZ= 0.0000 YZZ= 0.0001 YYZ= -1.4220 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1691 YYYY= -307.7524 ZZZZ= -89.1432 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0056 ZZZX= 0.0000 ZZZY= 0.0037 XXYY= -116.4739 XXZZ= -75.9984 YYZZ= -68.2275 XXYZ= -0.0010 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288374550864D+02 E-N=-9.960207833843D+02 KE= 2.312140859797D+02 Exact polarizability: 63.743 0.000 74.231 0.000 0.003 50.338 Approx polarizability: 59.558 0.000 74.151 0.000 0.004 47.599 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -839.8438 -5.7454 -4.0603 -0.0008 -0.0006 -0.0005 Low frequencies --- 0.5241 155.1918 382.0328 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.2481112 1.1566696 0.3271238 Diagonal vibrational hyperpolarizability: -0.0000103 -0.0326963 -0.5061596 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -839.8438 155.1918 382.0328 Red. masses -- 8.4560 2.2249 5.3957 Frc consts -- 3.5141 0.0316 0.4640 IR Inten -- 1.6239 0.0000 0.0615 Raman Activ -- 27.0047 0.1936 42.0740 Depolar (P) -- 0.7500 0.7500 0.1867 Depolar (U) -- 0.8571 0.8571 0.3147 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 -0.06 -0.03 -0.01 -0.04 0.16 0.29 0.01 0.00 2 6 0.00 0.12 0.00 0.00 0.04 0.00 0.19 0.00 0.00 3 6 -0.40 -0.06 0.03 0.01 -0.04 -0.16 0.29 -0.01 0.00 4 6 0.40 -0.06 0.03 0.01 0.04 0.16 -0.29 -0.01 0.00 5 6 0.00 0.12 0.00 0.00 -0.04 0.00 -0.19 0.00 0.00 6 6 -0.40 -0.06 -0.03 -0.01 0.04 -0.16 -0.29 0.01 0.00 7 1 0.02 0.01 -0.03 0.05 0.04 0.33 0.28 0.02 0.01 8 1 0.00 0.05 0.00 0.00 0.19 0.00 0.36 0.00 0.03 9 1 0.00 0.05 0.00 0.00 -0.19 0.00 -0.36 0.00 0.03 10 1 0.27 -0.06 -0.03 -0.12 0.22 -0.17 -0.08 0.00 0.00 11 1 -0.02 0.01 -0.03 0.05 -0.04 -0.33 -0.28 0.02 0.01 12 1 -0.27 -0.06 -0.03 -0.12 -0.22 0.17 0.08 0.00 0.00 13 1 -0.02 0.01 0.03 -0.05 0.04 -0.33 0.28 -0.02 0.01 14 1 0.27 -0.06 0.03 0.12 -0.22 -0.17 0.08 0.00 0.00 15 1 -0.27 -0.06 0.03 0.12 0.22 0.17 -0.08 0.00 0.00 16 1 0.02 0.01 0.03 -0.05 -0.04 0.33 -0.28 -0.02 0.01 4 5 6 A A A Frequencies -- 395.2435 441.7979 459.2020 Red. masses -- 4.5462 2.1414 2.1544 Frc consts -- 0.4184 0.2463 0.2677 IR Inten -- 0.0000 12.2136 0.0032 Raman Activ -- 21.0809 18.1859 1.7937 Depolar (P) -- 0.7500 0.7500 0.1179 Depolar (U) -- 0.8571 0.8571 0.2109 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.16 0.04 -0.08 0.00 -0.09 -0.07 0.05 -0.05 2 6 0.00 0.14 0.00 0.15 0.00 0.01 0.14 0.00 0.12 3 6 -0.21 0.16 -0.04 -0.08 0.00 -0.09 -0.07 -0.05 -0.05 4 6 -0.21 -0.16 0.04 -0.08 0.00 0.09 0.07 -0.05 -0.05 5 6 0.00 -0.14 0.00 0.15 0.00 -0.01 -0.14 0.00 0.12 6 6 0.21 -0.16 -0.04 -0.08 0.00 0.09 0.07 0.05 -0.05 7 1 0.23 0.16 0.04 -0.04 0.00 -0.09 0.03 -0.02 -0.14 8 1 0.00 0.17 0.00 0.54 0.00 0.07 0.47 0.00 0.17 9 1 0.00 -0.17 0.00 0.54 0.00 -0.07 -0.47 0.00 0.17 10 1 0.22 -0.17 -0.04 -0.24 -0.06 0.09 0.18 0.20 -0.06 11 1 0.23 -0.16 -0.04 -0.04 0.00 0.09 -0.03 -0.02 -0.14 12 1 0.22 0.17 0.04 -0.24 0.06 -0.09 -0.18 0.20 -0.06 13 1 -0.23 0.16 -0.04 -0.04 0.00 -0.09 0.03 0.02 -0.14 14 1 -0.22 0.16 -0.04 -0.24 -0.06 -0.09 -0.18 -0.20 -0.06 15 1 -0.22 -0.16 0.04 -0.24 0.06 0.09 0.18 -0.20 -0.06 16 1 -0.23 -0.16 0.04 -0.04 0.00 0.09 -0.03 0.02 -0.14 7 8 9 A A A Frequencies -- 459.8045 494.1641 858.5443 Red. masses -- 1.7179 1.8140 1.4369 Frc consts -- 0.2140 0.2610 0.6240 IR Inten -- 2.7760 0.0407 0.1247 Raman Activ -- 0.6391 8.1820 5.1443 Depolar (P) -- 0.7500 0.1994 0.7301 Depolar (U) -- 0.8571 0.3325 0.8440 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.09 -0.03 0.05 0.09 -0.02 0.00 -0.04 0.01 2 6 -0.03 0.00 0.12 -0.10 0.00 0.08 0.13 0.00 0.00 3 6 0.01 -0.09 -0.03 0.05 -0.09 -0.02 0.00 0.03 0.01 4 6 0.01 0.09 0.03 -0.05 -0.09 -0.02 0.00 0.03 0.01 5 6 -0.03 0.00 -0.12 0.10 0.00 0.08 -0.13 0.00 0.00 6 6 0.01 -0.09 0.03 -0.05 0.09 -0.02 0.00 -0.04 0.01 7 1 -0.03 -0.04 -0.28 -0.01 -0.03 -0.25 -0.38 -0.03 -0.13 8 1 -0.13 0.00 0.10 -0.31 0.00 0.04 -0.23 0.00 -0.07 9 1 -0.13 0.00 -0.10 0.31 0.00 0.04 0.23 0.00 -0.07 10 1 0.09 -0.36 0.05 -0.12 0.32 -0.04 -0.21 0.08 0.00 11 1 -0.03 0.04 0.28 0.01 -0.03 -0.25 0.38 -0.03 -0.13 12 1 0.09 0.36 -0.05 0.12 0.32 -0.04 0.21 0.08 0.00 13 1 -0.03 0.04 -0.28 -0.01 0.03 -0.25 -0.38 0.03 -0.13 14 1 0.09 -0.36 -0.05 0.12 -0.32 -0.04 0.21 -0.08 0.00 15 1 0.09 0.36 0.05 -0.12 -0.32 -0.04 -0.21 -0.08 0.00 16 1 -0.03 -0.04 0.28 0.01 0.03 -0.25 0.38 0.03 -0.13 10 11 12 A A A Frequencies -- 865.4279 872.1275 886.1074 Red. masses -- 1.2603 1.4578 1.0879 Frc consts -- 0.5562 0.6533 0.5033 IR Inten -- 15.8144 71.8396 7.4701 Raman Activ -- 1.1300 6.2504 0.6337 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.03 -0.03 -0.03 0.02 0.01 -0.02 0.03 2 6 0.00 0.06 0.00 0.13 0.00 0.00 0.00 0.01 0.00 3 6 0.04 -0.03 0.03 -0.03 0.03 0.02 -0.01 -0.02 -0.03 4 6 -0.04 -0.03 0.03 -0.03 -0.03 -0.02 0.01 -0.02 -0.03 5 6 0.00 0.06 0.00 0.13 0.00 0.00 0.00 0.01 0.00 6 6 0.04 -0.03 -0.03 -0.03 0.03 -0.02 -0.01 -0.02 0.03 7 1 -0.29 0.06 0.04 -0.38 0.01 -0.04 -0.37 -0.07 -0.20 8 1 0.00 0.06 0.00 -0.39 0.00 -0.09 0.00 0.09 0.00 9 1 0.00 0.06 0.00 -0.39 0.00 0.09 0.00 0.09 0.00 10 1 0.37 -0.12 -0.03 0.12 -0.02 -0.02 -0.18 0.18 0.01 11 1 0.29 0.06 0.04 -0.38 -0.01 0.04 0.37 -0.07 -0.20 12 1 -0.37 -0.12 -0.03 0.12 0.02 0.02 0.18 0.18 0.01 13 1 0.29 0.06 -0.04 -0.38 -0.01 -0.04 0.37 -0.07 0.20 14 1 0.37 -0.12 0.03 0.12 -0.02 0.02 -0.18 0.18 -0.01 15 1 -0.37 -0.12 0.03 0.12 0.02 -0.02 0.18 0.18 -0.01 16 1 -0.29 0.06 -0.04 -0.38 0.01 0.04 -0.37 -0.07 0.20 13 14 15 A A A Frequencies -- 981.2692 1085.2730 1105.9086 Red. masses -- 1.2295 1.0423 1.8274 Frc consts -- 0.6975 0.7233 1.3168 IR Inten -- 0.0000 0.0000 2.6573 Raman Activ -- 0.7793 3.8275 7.1386 Depolar (P) -- 0.7500 0.7500 0.0477 Depolar (U) -- 0.8571 0.8571 0.0911 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.07 -0.01 -0.01 0.02 0.04 -0.11 0.01 2 6 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.11 0.00 0.02 3 6 0.00 -0.03 -0.07 0.01 -0.01 -0.02 0.04 0.11 0.01 4 6 0.00 0.03 0.07 0.01 0.01 0.02 -0.04 0.11 0.01 5 6 0.00 0.01 0.00 0.00 0.01 0.00 0.11 0.00 0.02 6 6 0.00 0.03 -0.07 -0.01 0.01 -0.02 -0.04 -0.11 0.01 7 1 -0.27 -0.11 -0.19 0.25 -0.15 -0.14 -0.18 -0.20 -0.23 8 1 0.00 0.14 0.00 0.00 0.19 0.00 0.41 0.00 0.11 9 1 0.00 -0.14 0.00 0.00 -0.19 0.00 -0.41 0.00 0.11 10 1 0.27 -0.20 -0.04 -0.24 -0.26 -0.01 0.09 0.07 -0.01 11 1 -0.27 0.11 0.19 0.25 0.15 0.14 0.18 -0.20 -0.23 12 1 0.27 0.20 0.04 -0.24 0.26 0.01 -0.09 0.07 -0.01 13 1 0.27 -0.11 0.19 -0.25 -0.15 0.14 -0.18 0.20 -0.23 14 1 -0.27 0.20 -0.04 0.24 0.26 -0.01 -0.09 -0.07 -0.01 15 1 -0.27 -0.20 0.04 0.24 -0.26 0.01 0.09 -0.07 -0.01 16 1 0.27 0.11 -0.19 -0.25 0.15 -0.14 0.18 0.20 -0.23 16 17 18 A A A Frequencies -- 1119.3148 1131.2146 1160.7434 Red. masses -- 1.0766 1.9125 1.2587 Frc consts -- 0.7947 1.4420 0.9992 IR Inten -- 0.2045 26.5129 0.1520 Raman Activ -- 0.0001 0.1136 19.2598 Depolar (P) -- 0.6753 0.7500 0.3202 Depolar (U) -- 0.8062 0.8571 0.4851 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.03 0.01 0.14 -0.01 -0.03 -0.06 0.00 2 6 0.00 0.00 0.00 0.03 0.00 -0.03 0.03 0.00 0.02 3 6 0.01 -0.02 -0.03 0.01 -0.14 -0.01 -0.03 0.06 0.00 4 6 -0.01 -0.02 -0.03 0.01 0.14 0.01 0.03 0.06 0.00 5 6 0.00 0.00 0.00 0.03 0.00 0.03 -0.03 0.00 0.02 6 6 0.01 -0.02 0.03 0.01 -0.14 0.01 0.03 -0.06 0.00 7 1 0.19 -0.17 -0.15 -0.05 0.32 0.27 0.36 -0.20 -0.10 8 1 0.00 0.26 0.00 -0.18 0.00 -0.07 -0.13 0.00 0.00 9 1 0.00 0.26 0.00 -0.18 0.00 0.07 0.13 0.00 0.00 10 1 0.25 0.25 0.01 -0.17 0.08 -0.01 -0.24 0.03 -0.01 11 1 -0.19 -0.17 -0.15 -0.05 -0.32 -0.27 -0.36 -0.20 -0.10 12 1 -0.25 0.25 0.01 -0.17 -0.08 0.01 0.24 0.03 -0.01 13 1 -0.19 -0.17 0.15 -0.05 -0.32 0.27 0.36 0.20 -0.10 14 1 0.25 0.25 -0.01 -0.17 0.08 0.01 0.24 -0.03 -0.01 15 1 -0.25 0.25 -0.01 -0.17 -0.08 -0.01 -0.24 -0.03 -0.01 16 1 0.19 -0.17 0.15 -0.05 0.32 -0.27 -0.36 0.20 -0.10 19 20 21 A A A Frequencies -- 1162.6320 1188.2284 1198.1907 Red. masses -- 1.2208 1.2195 1.2364 Frc consts -- 0.9723 1.0144 1.0459 IR Inten -- 31.5093 0.0000 0.0002 Raman Activ -- 2.9795 5.4484 6.9428 Depolar (P) -- 0.7500 0.1499 0.7500 Depolar (U) -- 0.8571 0.2607 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.03 -0.02 0.04 0.02 -0.07 0.01 0.00 2 6 -0.06 0.00 -0.04 -0.03 0.00 -0.05 0.00 0.01 0.00 3 6 0.03 -0.02 0.03 -0.02 -0.04 0.02 0.07 0.01 0.00 4 6 0.03 0.02 -0.03 0.02 -0.04 0.02 0.07 -0.01 0.00 5 6 -0.06 0.00 0.04 0.03 0.00 -0.05 0.00 -0.01 0.00 6 6 0.03 -0.02 -0.03 0.02 0.04 0.02 -0.07 -0.01 0.00 7 1 -0.35 0.07 -0.02 -0.03 0.06 0.02 0.33 -0.05 0.04 8 1 0.46 0.00 0.05 0.44 0.00 0.03 0.00 0.02 0.00 9 1 0.46 0.00 -0.05 -0.44 0.00 0.03 0.00 -0.02 0.00 10 1 0.09 -0.02 -0.03 -0.38 0.02 0.03 0.36 0.02 0.00 11 1 -0.35 -0.07 0.02 0.03 0.06 0.02 0.33 0.05 -0.04 12 1 0.09 0.02 0.03 0.38 0.02 0.03 0.36 -0.02 0.00 13 1 -0.35 -0.07 -0.02 -0.03 -0.06 0.02 -0.33 -0.05 -0.04 14 1 0.09 -0.02 0.03 0.38 -0.02 0.03 -0.36 -0.02 0.00 15 1 0.09 0.02 -0.03 -0.38 -0.02 0.03 -0.36 0.02 0.00 16 1 -0.35 0.07 0.02 0.03 -0.06 0.02 -0.33 0.05 0.04 22 23 24 A A A Frequencies -- 1218.4931 1396.6301 1403.1758 Red. masses -- 1.2709 1.4486 2.0928 Frc consts -- 1.1118 1.6649 2.4278 IR Inten -- 20.3413 3.5329 2.1059 Raman Activ -- 3.2380 7.0458 2.6146 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 0.00 -0.02 -0.05 -0.05 -0.03 0.02 0.09 2 6 -0.02 0.00 0.00 0.00 0.10 0.00 0.04 0.00 -0.17 3 6 0.07 0.03 0.00 0.02 -0.05 0.05 -0.03 -0.02 0.09 4 6 0.07 -0.03 0.00 -0.02 -0.05 0.05 -0.03 0.02 -0.09 5 6 -0.02 0.00 0.00 0.00 0.10 0.00 0.04 0.00 0.17 6 6 0.07 0.03 0.00 0.02 -0.05 -0.05 -0.03 -0.02 -0.09 7 1 -0.13 -0.05 -0.09 0.11 -0.08 -0.06 0.15 -0.07 -0.04 8 1 -0.14 0.00 -0.02 0.00 0.50 0.00 0.04 0.00 -0.18 9 1 -0.14 0.00 0.02 0.00 0.50 0.00 0.04 0.00 0.18 10 1 -0.45 -0.06 0.01 -0.23 -0.20 -0.05 -0.06 -0.41 -0.07 11 1 -0.13 0.05 0.09 -0.11 -0.08 -0.06 0.15 0.07 0.04 12 1 -0.45 0.06 -0.01 0.23 -0.20 -0.05 -0.06 0.41 0.07 13 1 -0.13 0.05 -0.10 -0.11 -0.08 0.06 0.15 0.07 -0.04 14 1 -0.45 -0.06 -0.01 -0.23 -0.20 0.05 -0.06 -0.41 0.07 15 1 -0.45 0.06 0.01 0.23 -0.20 0.05 -0.06 0.41 -0.07 16 1 -0.13 -0.05 0.10 0.11 -0.08 0.06 0.15 -0.07 0.04 25 26 27 A A A Frequencies -- 1417.7106 1423.6736 1583.0608 Red. masses -- 1.8759 1.3465 1.3350 Frc consts -- 2.2215 1.6080 1.9712 IR Inten -- 0.1069 0.0000 10.4141 Raman Activ -- 9.9420 8.8574 0.0180 Depolar (P) -- 0.0501 0.7500 0.7498 Depolar (U) -- 0.0954 0.8571 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.08 0.02 -0.04 -0.06 -0.02 -0.01 0.03 2 6 -0.03 0.00 0.15 0.00 0.07 0.00 0.00 0.11 0.00 3 6 0.01 0.01 -0.08 -0.02 -0.04 0.06 0.02 -0.01 -0.03 4 6 -0.01 0.01 -0.08 -0.02 0.04 -0.06 -0.02 -0.01 -0.03 5 6 0.03 0.00 0.15 0.00 -0.07 0.00 0.00 0.11 0.00 6 6 -0.01 -0.01 -0.08 0.02 0.04 0.06 0.02 -0.01 0.03 7 1 -0.10 0.08 0.06 -0.01 -0.05 -0.06 0.08 -0.19 -0.24 8 1 -0.02 0.00 0.17 0.00 0.62 0.00 0.00 -0.49 0.00 9 1 0.02 0.00 0.17 0.00 -0.62 0.00 0.00 -0.49 0.00 10 1 -0.20 -0.39 -0.06 0.02 0.19 0.05 0.01 -0.15 0.03 11 1 0.10 0.08 0.06 -0.01 0.05 0.06 -0.08 -0.19 -0.24 12 1 0.20 -0.39 -0.06 0.02 -0.19 -0.05 -0.01 -0.15 0.03 13 1 -0.10 -0.08 0.06 0.01 -0.05 0.06 -0.08 -0.19 0.24 14 1 0.20 0.39 -0.06 -0.02 -0.19 0.05 0.01 -0.15 -0.03 15 1 -0.20 0.39 -0.06 -0.02 0.19 -0.05 -0.01 -0.15 -0.03 16 1 0.10 -0.08 0.06 0.01 0.05 -0.06 0.08 -0.19 0.24 28 29 30 A A A Frequencies -- 1599.7848 1671.4813 1687.1335 Red. masses -- 1.1982 1.2692 1.4608 Frc consts -- 1.8067 2.0892 2.4499 IR Inten -- 0.0000 0.5765 1.2963 Raman Activ -- 9.3215 3.5392 21.5278 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.03 0.01 -0.06 -0.04 0.02 0.04 0.01 2 6 0.00 0.08 0.00 -0.02 0.00 0.03 -0.01 -0.09 0.01 3 6 0.00 0.01 -0.03 0.01 0.06 -0.04 -0.01 0.09 -0.04 4 6 0.00 -0.01 0.03 0.01 -0.06 0.04 0.01 0.09 -0.04 5 6 0.00 -0.08 0.00 -0.02 0.00 -0.03 0.01 -0.09 0.01 6 6 0.00 -0.01 -0.03 0.01 0.06 0.04 -0.02 0.04 0.01 7 1 0.03 -0.19 -0.30 -0.03 0.16 0.33 -0.06 0.00 -0.11 8 1 0.00 -0.29 0.00 0.00 0.00 0.04 0.00 0.22 0.01 9 1 0.00 0.29 0.00 0.00 0.00 -0.04 0.00 0.22 0.01 10 1 -0.05 0.26 -0.04 0.04 -0.32 0.06 0.06 -0.17 0.02 11 1 0.03 0.19 0.30 -0.03 -0.16 -0.33 0.06 0.00 -0.11 12 1 -0.05 -0.26 0.04 0.04 0.32 -0.06 -0.06 -0.17 0.02 13 1 -0.03 -0.19 0.30 -0.03 -0.16 0.33 0.05 -0.13 0.38 14 1 0.05 -0.26 -0.04 0.04 -0.32 -0.06 0.11 -0.44 -0.07 15 1 0.05 0.26 0.04 0.04 0.32 0.06 -0.11 -0.44 -0.07 16 1 -0.03 0.19 -0.30 -0.03 0.16 -0.33 -0.05 -0.13 0.38 31 32 33 A A A Frequencies -- 1687.1964 1747.6980 3302.0207 Red. masses -- 1.2736 2.8565 1.0708 Frc consts -- 2.1360 5.1407 6.8791 IR Inten -- 7.2193 0.0000 0.3675 Raman Activ -- 12.4304 22.2296 20.5631 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 -0.04 -0.02 0.12 0.03 0.00 0.02 0.01 2 6 -0.02 0.04 0.02 0.00 -0.22 0.00 -0.01 0.00 0.04 3 6 0.01 0.03 -0.03 0.02 0.12 -0.03 0.00 -0.02 0.01 4 6 -0.01 0.03 -0.03 0.02 -0.12 0.03 0.00 0.02 -0.01 5 6 0.02 0.04 0.02 0.00 0.22 0.00 -0.01 0.00 -0.04 6 6 0.00 -0.08 -0.04 -0.02 -0.12 -0.03 0.00 -0.02 -0.01 7 1 0.01 0.17 0.40 -0.01 0.00 -0.20 -0.05 -0.22 0.13 8 1 0.00 -0.09 0.03 0.00 0.38 0.00 0.09 0.00 -0.53 9 1 0.00 -0.09 0.03 0.00 -0.38 0.00 0.09 0.00 0.53 10 1 -0.09 0.42 -0.08 -0.01 0.30 -0.08 0.00 0.01 0.19 11 1 -0.01 0.17 0.40 -0.01 0.00 0.20 -0.05 0.22 -0.13 12 1 0.09 0.42 -0.08 -0.01 -0.30 0.08 0.00 -0.01 -0.19 13 1 -0.03 -0.12 0.21 0.01 0.00 0.20 -0.05 0.22 0.13 14 1 0.03 -0.18 -0.04 0.01 -0.30 -0.08 0.00 0.01 -0.19 15 1 -0.03 -0.18 -0.04 0.01 0.30 0.08 0.00 -0.01 0.19 16 1 0.03 -0.12 0.21 0.01 0.00 -0.20 -0.05 -0.22 -0.13 34 35 36 A A A Frequencies -- 3302.8260 3307.3315 3308.9474 Red. masses -- 1.0590 1.0816 1.0755 Frc consts -- 6.8062 6.9703 6.9381 IR Inten -- 0.0003 27.4681 31.1187 Raman Activ -- 26.9435 77.5651 2.1935 Depolar (P) -- 0.7500 0.7017 0.7500 Depolar (U) -- 0.8571 0.8247 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 0.02 0.02 2 6 0.00 0.00 0.00 0.01 0.00 -0.05 0.01 0.00 -0.04 3 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 -0.02 0.02 4 6 0.00 -0.03 0.02 0.00 0.01 0.00 0.00 0.02 -0.02 5 6 0.00 0.00 0.00 -0.01 0.00 -0.05 0.01 0.00 0.04 6 6 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.00 -0.02 -0.02 7 1 -0.05 -0.26 0.16 0.03 0.15 -0.09 -0.03 -0.17 0.10 8 1 0.00 0.00 0.00 -0.11 0.00 0.64 -0.07 0.00 0.41 9 1 0.00 0.00 0.00 0.11 0.00 0.64 -0.07 0.00 -0.41 10 1 0.00 0.02 0.39 0.00 0.00 0.06 0.00 0.02 0.35 11 1 -0.05 0.26 -0.16 -0.03 0.15 -0.09 -0.03 0.17 -0.10 12 1 0.00 -0.02 -0.39 0.00 0.00 0.06 0.00 -0.02 -0.35 13 1 0.05 -0.26 -0.16 0.03 -0.15 -0.09 -0.03 0.17 0.10 14 1 0.00 -0.02 0.39 0.00 0.00 0.06 0.00 0.02 -0.35 15 1 0.00 0.02 -0.39 0.00 0.00 0.06 0.00 -0.02 0.35 16 1 0.05 0.26 0.16 -0.03 -0.15 -0.09 -0.03 -0.17 -0.10 37 38 39 A A A Frequencies -- 3317.4594 3324.5974 3379.7686 Red. masses -- 1.0557 1.0644 1.1150 Frc consts -- 6.8454 6.9317 7.5044 IR Inten -- 30.9186 1.1113 0.0000 Raman Activ -- 0.2677 361.8910 23.4859 Depolar (P) -- 0.7439 0.0786 0.7500 Depolar (U) -- 0.8532 0.1458 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.02 0.00 -0.03 -0.02 -0.01 -0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 3 6 -0.01 0.03 -0.02 0.00 0.03 -0.02 0.01 -0.03 -0.04 4 6 0.01 0.03 -0.02 0.00 0.03 -0.02 0.01 0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 6 6 -0.01 0.03 0.02 0.00 -0.03 -0.02 -0.01 0.03 -0.04 7 1 -0.06 -0.29 0.17 0.05 0.26 -0.15 0.07 0.34 -0.19 8 1 0.00 0.00 0.00 0.04 0.00 -0.22 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.04 0.00 -0.22 0.00 0.00 0.00 10 1 0.00 -0.02 -0.36 0.00 0.02 0.36 0.00 0.03 0.30 11 1 0.06 -0.29 0.17 -0.05 0.26 -0.15 0.07 -0.34 0.19 12 1 0.00 -0.02 -0.36 0.00 0.02 0.36 0.00 -0.03 -0.30 13 1 0.06 -0.29 -0.17 0.05 -0.26 -0.15 -0.07 0.34 0.19 14 1 0.00 -0.02 0.36 0.00 -0.02 0.36 0.00 -0.03 0.30 15 1 0.00 -0.02 0.36 0.00 -0.02 0.36 0.00 0.03 -0.30 16 1 -0.06 -0.29 -0.17 -0.05 -0.26 -0.15 -0.07 -0.34 -0.19 40 41 42 A A A Frequencies -- 3383.8723 3396.8025 3403.6290 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5210 7.5729 7.6028 IR Inten -- 1.5833 12.5779 40.1019 Raman Activ -- 36.0609 92.0784 97.8063 Depolar (P) -- 0.7500 0.7500 0.6030 Depolar (U) -- 0.8571 0.8571 0.7524 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.04 0.01 0.02 -0.04 0.00 -0.02 0.04 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.01 -0.03 -0.04 -0.01 0.02 0.04 0.00 0.02 0.04 4 6 0.01 0.03 0.04 0.01 0.02 0.04 0.00 0.02 0.04 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.01 -0.03 0.04 -0.01 0.02 -0.04 0.00 -0.02 0.04 7 1 -0.07 -0.33 0.18 -0.07 -0.31 0.17 0.06 0.30 -0.17 8 1 -0.03 0.00 0.15 0.00 0.00 0.00 0.02 0.00 -0.13 9 1 -0.03 0.00 -0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 10 1 0.00 -0.03 -0.30 0.00 0.03 0.34 0.00 -0.03 -0.34 11 1 -0.07 0.33 -0.18 0.07 -0.31 0.17 -0.06 0.30 -0.17 12 1 0.00 0.03 0.30 0.00 0.03 0.34 0.00 -0.03 -0.34 13 1 -0.07 0.33 0.18 0.07 -0.31 -0.17 0.06 -0.30 -0.17 14 1 0.00 -0.03 0.30 0.00 0.03 -0.34 0.00 0.03 -0.34 15 1 0.00 0.03 -0.30 0.00 0.03 -0.34 0.00 0.03 -0.34 16 1 -0.07 -0.33 -0.18 -0.07 -0.31 -0.17 -0.06 -0.30 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 397.93995 480.12434 758.18153 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00003 Z 0.00000 -0.00003 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21766 0.18040 0.11424 Rotational constants (GHZ): 4.53521 3.75890 2.38036 1 imaginary frequencies ignored. Zero-point vibrational energy 398749.5 (Joules/Mol) 95.30342 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.29 549.66 568.67 635.65 660.69 (Kelvin) 661.56 710.99 1235.25 1245.16 1254.80 1274.91 1411.83 1561.46 1591.15 1610.44 1627.56 1670.05 1672.77 1709.59 1723.93 1753.14 2009.44 2018.85 2039.77 2048.35 2277.67 2301.73 2404.89 2427.41 2427.50 2514.54 4750.87 4752.02 4758.51 4760.83 4773.08 4783.35 4862.73 4868.63 4887.24 4897.06 Zero-point correction= 0.151876 (Hartree/Particle) Thermal correction to Energy= 0.157505 Thermal correction to Enthalpy= 0.158449 Thermal correction to Gibbs Free Energy= 0.123030 Sum of electronic and zero-point Energies= -231.450927 Sum of electronic and thermal Energies= -231.445298 Sum of electronic and thermal Enthalpies= -231.444354 Sum of electronic and thermal Free Energies= -231.479772 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.836 21.560 74.545 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.058 15.598 8.942 Vibration 1 0.620 1.897 2.608 Vibration 2 0.751 1.509 1.031 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.341 0.768 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.257185D-56 -56.589754 -130.302724 Total V=0 0.185376D+14 13.268053 30.550821 Vib (Bot) 0.645847D-69 -69.189870 -159.315564 Vib (Bot) 1 0.130458D+01 0.115471 0.265882 Vib (Bot) 2 0.472599D+00 -0.325507 -0.749509 Vib (Bot) 3 0.452518D+00 -0.344364 -0.792928 Vib (Bot) 4 0.390730D+00 -0.408124 -0.939740 Vib (Bot) 5 0.370644D+00 -0.431043 -0.992514 Vib (Bot) 6 0.369974D+00 -0.431829 -0.994323 Vib (Bot) 7 0.334307D+00 -0.475855 -1.095696 Vib (V=0) 0.465519D+01 0.667937 1.537982 Vib (V=0) 1 0.189712D+01 0.278094 0.640335 Vib (V=0) 2 0.118800D+01 0.074818 0.172275 Vib (V=0) 3 0.117437D+01 0.069804 0.160730 Vib (V=0) 4 0.113456D+01 0.054828 0.126247 Vib (V=0) 5 0.112240D+01 0.050146 0.115466 Vib (V=0) 6 0.112200D+01 0.049992 0.115110 Vib (V=0) 7 0.110147D+01 0.041971 0.096642 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136244D+06 5.134319 11.822206 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032349 0.000033028 -0.000005626 2 6 0.000034804 0.000032010 0.000033684 3 6 0.000040060 -0.000053359 -0.000021508 4 6 -0.000040058 -0.000053362 -0.000021510 5 6 -0.000034811 0.000032006 0.000033685 6 6 0.000032350 0.000033029 -0.000005631 7 1 -0.000002230 0.000000732 -0.000000344 8 1 -0.000021396 0.000000695 -0.000000107 9 1 0.000021398 0.000000695 -0.000000107 10 1 -0.000001799 -0.000002722 0.000000477 11 1 0.000002229 0.000000729 -0.000000338 12 1 0.000001802 -0.000002727 0.000000476 13 1 -0.000019880 -0.000000822 -0.000006826 14 1 0.000009003 -0.000009556 0.000000253 15 1 -0.000009004 -0.000009551 0.000000252 16 1 0.000019881 -0.000000823 -0.000006829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053362 RMS 0.000021932 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000068641 RMS 0.000013483 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07799 0.00294 0.00917 0.01564 0.01654 Eigenvalues --- 0.01702 0.03080 0.03118 0.03763 0.03993 Eigenvalues --- 0.04921 0.04997 0.05485 0.05885 0.06444 Eigenvalues --- 0.06456 0.06622 0.06645 0.06913 0.07537 Eigenvalues --- 0.08521 0.08740 0.10153 0.13075 0.13195 Eigenvalues --- 0.14244 0.16305 0.22105 0.38571 0.38612 Eigenvalues --- 0.38964 0.39087 0.39274 0.39609 0.39767 Eigenvalues --- 0.39803 0.39882 0.40183 0.40265 0.48030 Eigenvalues --- 0.48515 0.57791 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R1 1 -0.55525 0.55516 0.14996 0.14996 -0.14992 R13 D34 D21 D6 D41 1 -0.14992 0.11745 -0.11745 -0.11739 0.11739 Angle between quadratic step and forces= 68.06 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022093 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61045 0.00003 0.00000 0.00010 0.00010 2.61055 R2 4.04416 0.00002 0.00000 -0.00018 -0.00018 4.04398 R3 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R4 2.03004 0.00000 0.00000 0.00000 0.00000 2.03003 R5 2.61052 0.00007 0.00000 0.00004 0.00004 2.61055 R6 2.03404 0.00000 0.00000 0.00000 0.00000 2.03404 R7 4.04368 -0.00003 0.00000 0.00030 0.00030 4.04398 R8 2.02944 0.00000 0.00000 0.00001 0.00001 2.02944 R9 2.03005 0.00000 0.00000 -0.00001 -0.00001 2.03003 R10 2.61052 0.00007 0.00000 0.00004 0.00004 2.61055 R11 2.03005 0.00000 0.00000 -0.00001 -0.00001 2.03003 R12 2.02944 0.00000 0.00000 0.00001 0.00001 2.02944 R13 2.61045 0.00003 0.00000 0.00010 0.00010 2.61055 R14 2.03404 0.00000 0.00000 0.00000 0.00000 2.03404 R15 2.03004 0.00000 0.00000 0.00000 0.00000 2.03003 R16 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 A1 1.80438 -0.00001 0.00000 0.00004 0.00004 1.80442 A2 2.08813 0.00000 0.00000 -0.00003 -0.00003 2.08810 A3 2.07444 0.00000 0.00000 -0.00006 -0.00006 2.07439 A4 1.76390 0.00001 0.00000 0.00016 0.00016 1.76406 A5 1.59514 0.00000 0.00000 -0.00002 -0.00002 1.59512 A6 2.00165 0.00000 0.00000 0.00000 0.00000 2.00165 A7 2.12370 0.00002 0.00000 0.00009 0.00009 2.12379 A8 2.04985 -0.00001 0.00000 0.00004 0.00004 2.04989 A9 2.04986 -0.00001 0.00000 0.00003 0.00003 2.04989 A10 1.80446 0.00000 0.00000 -0.00005 -0.00005 1.80442 A11 2.08812 -0.00001 0.00000 -0.00002 -0.00002 2.08810 A12 2.07430 0.00001 0.00000 0.00008 0.00008 2.07439 A13 1.76373 0.00002 0.00000 0.00033 0.00033 1.76406 A14 1.59545 -0.00001 0.00000 -0.00032 -0.00032 1.59512 A15 2.00170 0.00000 0.00000 -0.00005 -0.00005 2.00165 A16 1.80446 0.00000 0.00000 -0.00005 -0.00005 1.80442 A17 1.59545 -0.00001 0.00000 -0.00032 -0.00032 1.59512 A18 1.76373 0.00002 0.00000 0.00033 0.00033 1.76406 A19 2.07430 0.00001 0.00000 0.00008 0.00008 2.07439 A20 2.08812 -0.00001 0.00000 -0.00002 -0.00002 2.08810 A21 2.00170 0.00000 0.00000 -0.00005 -0.00005 2.00165 A22 2.12370 0.00002 0.00000 0.00009 0.00009 2.12379 A23 2.04986 -0.00001 0.00000 0.00003 0.00003 2.04989 A24 2.04985 -0.00001 0.00000 0.00004 0.00004 2.04989 A25 1.80438 -0.00001 0.00000 0.00004 0.00004 1.80442 A26 1.59514 0.00000 0.00000 -0.00002 -0.00002 1.59512 A27 1.76390 0.00001 0.00000 0.00016 0.00016 1.76406 A28 2.07444 0.00000 0.00000 -0.00006 -0.00006 2.07439 A29 2.08813 0.00000 0.00000 -0.00003 -0.00003 2.08810 A30 2.00165 0.00000 0.00000 0.00000 0.00000 2.00165 D1 -1.13017 0.00000 0.00000 0.00002 0.00002 -1.13015 D2 1.63749 0.00001 0.00000 0.00052 0.00052 1.63801 D3 -3.07176 0.00000 0.00000 -0.00019 -0.00019 -3.07194 D4 -0.30410 0.00001 0.00000 0.00031 0.00031 -0.30379 D5 0.60099 -0.00001 0.00000 0.00000 0.00000 0.60100 D6 -2.91454 0.00001 0.00000 0.00050 0.00050 -2.91404 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09675 0.00000 0.00000 -0.00006 -0.00006 2.09669 D9 -2.17065 0.00000 0.00000 -0.00005 -0.00005 -2.17070 D10 2.17065 0.00000 0.00000 0.00005 0.00005 2.17070 D11 -2.01578 0.00000 0.00000 -0.00001 -0.00001 -2.01580 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.09675 0.00000 0.00000 0.00006 0.00006 -2.09669 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.01578 0.00000 0.00000 0.00001 0.00001 2.01580 D16 1.13021 0.00000 0.00000 -0.00007 -0.00007 1.13015 D17 3.07163 0.00002 0.00000 0.00031 0.00031 3.07194 D18 -0.60131 0.00001 0.00000 0.00032 0.00032 -0.60100 D19 -1.63744 -0.00001 0.00000 -0.00057 -0.00057 -1.63801 D20 0.30398 0.00000 0.00000 -0.00019 -0.00019 0.30379 D21 2.91422 0.00000 0.00000 -0.00018 -0.00018 2.91404 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.09671 0.00000 0.00000 0.00002 0.00002 -2.09669 D24 2.17060 0.00000 0.00000 0.00010 0.00010 2.17070 D25 -2.17060 0.00000 0.00000 -0.00010 -0.00010 -2.17070 D26 2.01588 0.00000 0.00000 -0.00008 -0.00008 2.01580 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.09670 0.00000 0.00000 -0.00002 -0.00002 2.09669 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.01588 0.00000 0.00000 0.00009 0.00009 -2.01580 D31 -1.13021 0.00000 0.00000 0.00006 0.00006 -1.13015 D32 1.63744 0.00001 0.00000 0.00057 0.00057 1.63801 D33 0.60131 -0.00001 0.00000 -0.00032 -0.00032 0.60100 D34 -2.91422 0.00000 0.00000 0.00018 0.00018 -2.91404 D35 -3.07163 -0.00002 0.00000 -0.00031 -0.00031 -3.07194 D36 -0.30398 0.00000 0.00000 0.00019 0.00019 -0.30379 D37 1.13017 0.00000 0.00000 -0.00002 -0.00002 1.13015 D38 -0.60099 0.00001 0.00000 0.00000 0.00000 -0.60100 D39 3.07176 0.00000 0.00000 0.00019 0.00019 3.07194 D40 -1.63749 -0.00001 0.00000 -0.00052 -0.00052 -1.63801 D41 2.91454 -0.00001 0.00000 -0.00050 -0.00050 2.91404 D42 0.30410 -0.00001 0.00000 -0.00031 -0.00031 0.30379 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001002 0.001800 YES RMS Displacement 0.000221 0.001200 YES Predicted change in Energy=-4.237594D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1401 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3814 -DE/DX = 0.0001 ! ! R6 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1398 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0743 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3814 -DE/DX = 0.0001 ! ! R11 R(4,15) 1.0743 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3814 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3831 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6411 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8569 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0643 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.395 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6862 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6792 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4478 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4484 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3881 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6404 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8489 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.054 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.4123 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6891 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3881 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.4123 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.054 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8489 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6404 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6891 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6792 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4484 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4478 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3831 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.395 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0643 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8569 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6411 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6862 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -64.7539 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 93.8211 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -175.9987 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -17.4237 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) 34.4344 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) -166.9907 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 120.1348 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -124.3693 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 124.3692 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) -115.4959 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) -120.1349 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) 115.4959 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 64.7565 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) 175.9916 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) -34.4528 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) -93.8184 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) 17.4168 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) 166.9724 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) -120.1324 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) 124.3661 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) -124.3661 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) 115.5015 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) 120.1323 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) -115.5016 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) -64.7564 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) 93.8184 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) 34.4528 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) -166.9724 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) -175.9916 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) -17.4168 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) 64.7539 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) -34.4343 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) 175.9987 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) -93.821 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) 166.9907 -DE/DX = 0.0 ! ! 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TRUE NOBILITY IS BEING SUPERIOR TO YOUR FORMER SELF. -- HINDU PROVERB Job cpu time: 0 days 0 hours 0 minutes 27.3 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 1 15:15:52 2013.